2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-phenylethyl)propanamide

• ChemBase编号: 217136
• 分子式: C31H27N3O5
• 平均质量: 521.56318
• 单一同位素质量: 521.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCc1ccccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C31H27N3O5/c1-18(30(35)33-15-13-19-7-5-4-6-8-19)39-20-9-11-24-23(17-20)21-14-16-32-27-22-10-12-25(37-2)29(38-3)26(22)31(36)34(24)28(21)27/h4-12,14,16-18H,13,15H2,1-3H3,(H,33,35)
• InChIKey: NBWIHEJJZSNGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 2-({16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)-N-(2-phenylethyl)propanamide

登记号

• PubChem SID: 164273046
• PubChem CID: 16407256

理论计算性质

• LogD (pH = 5.5): 4.1075873
• LogD (pH = 7.4): 4.11059
• Log P: 4.110628
• 摩尔折射率: 146.0169 cm^3
• 极化性: 60.016094 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 15.075436
• 质子受体: 6
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds