N-[2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-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: 227898
• 分子式: C32H29N5O3
• 平均质量: 531.60436
• 单一同位素质量: 531.22703981
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NC1C(=O)N(c2c1cccc2)C(C)C
• Canonical SMILES: O=C(NC1C(=O)N(c2c1cccc2)C(C)C)CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O
• InChI: InChI=1S/C32H29N5O3/c1-19(2)37-26-14-8-5-11-23(26)28(32(37)40)34-27(38)16-18-35-25-13-7-4-9-20(25)21-15-17-36-30(29(21)35)33-24-12-6-3-10-22(24)31(36)39/h3-14,19,28H,15-18H2,1-2H3,(H,34,38)
• InChIKey: LMSSVSORXKPSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-1-(propan-2-yl)-2,3-dihydro-1H-indol-3-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-(1-isopropyl-2-oxo-3H-indol-3-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: 164283808
• PubChem CID: 71755017

理论计算性质

• Acid pKa: 11.894212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7780905
• LogD (pH = 7.4): 3.7782514
• Log P: 3.778266
• 摩尔折射率: 154.5754 cm^3
• 极化性: 58.71554 Å^3
• 极化表面积: 87.01 Å^2
• 可自由旋转的化学键: 5
• 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