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-[(3,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 217084
• 分子式: C32H29N3O7
• 平均质量: 567.58856
• 单一同位素质量: 567.20055028
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1cc(c(cc1)OC)OC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CNC(=O)C(Oc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)C)ccc1OC
• InChI: InChI=1S/C32H29N3O7/c1-17(31(36)34-16-18-6-10-24(38-2)26(14-18)40-4)42-19-7-9-23-22(15-19)20-12-13-33-28-21-8-11-25(39-3)30(41-5)27(21)32(37)35(23)29(20)28/h6-15,17H,16H2,1-5H3,(H,34,36)
• InChIKey: NISBEOMXVKXPGR-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-[(3,4-dimethoxyphenyl)methyl]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-[(3,4-dimethoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164272994
• PubChem CID: 16407213

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 13.815967
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.5035837
• LogD (pH = 7.4): 3.5065858
• Log P: 3.5066245
• 摩尔折射率: 154.1883 cm^3
• 极化性: 63.169292 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 9

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds