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-phenylpropyl)propanamide

• ChemBase编号: 216812
• 分子式: C32H29N3O5
• 平均质量: 535.58976
• 单一同位素质量: 535.21072104
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCc1ccccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OC(C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C32H29N3O5/c1-19(31(36)34-16-7-10-20-8-5-4-6-9-20)40-21-11-13-25-24(18-21)22-15-17-33-28-23-12-14-26(38-2)30(39-3)27(23)32(37)35(25)29(22)28/h4-6,8-9,11-15,17-19H,7,10,16H2,1-3H3,(H,34,36)
• InChIKey: JIQDFAHZCBWSQP-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-phenylpropyl)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-phenylpropyl)propanamide

登记号

• PubChem SID: 164272722
• PubChem CID: 16407009

理论计算性质

• Acid pKa: 15.127146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.552156
• LogD (pH = 7.4): 4.5551586
• Log P: 4.555197
• 摩尔折射率: 150.6179 cm^3
• 极化性: 61.862103 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 9
• 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