N-{11-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-yl}-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

• ChemBase编号: 227392
• 分子式: C31H26N6O3
• 平均质量: 530.57654
• 单一同位素质量: 530.20663872
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)Nc1cc2nc3n(c2cc1)CCOC3
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc1n2CCOC1)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C31H26N6O3/c38-28(32-19-9-10-26-24(17-19)33-27-18-40-16-15-35(26)27)12-14-36-25-8-4-2-5-20(25)21-11-13-37-30(29(21)36)34-23-7-3-1-6-22(23)31(37)39/h1-10,17H,11-16,18H2,(H,32,38)
• InChIKey: KLYYBHWKCXURIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{11-oxa-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide
• IUPAC传统名: N-{11-oxa-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-yl}-3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamide

登记号

• PubChem SID: 164283302
• PubChem CID: 71754521

理论计算性质

• Acid pKa: 13.590273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5224628
• LogD (pH = 7.4): 3.5696306
• Log P: 3.570269
• 摩尔折射率: 153.921 cm^3
• 极化性: 58.757553 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds