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-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase编号: 217254
• 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)OCC(=O)NCCc1cc(c(cc1)OC)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2c4ccc(c2OC)OC)ccc1OC
• InChI: InChI=1S/C32H29N3O7/c1-38-24-9-5-18(15-26(24)40-3)11-13-33-27(36)17-42-19-6-8-23-22(16-19)20-12-14-34-29-21-7-10-25(39-2)31(41-4)28(21)32(37)35(23)30(20)29/h5-10,12,14-16H,11,13,17H2,1-4H3,(H,33,36)
• InChIKey: JEXCQZBHRIODQP-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-(3,4-dimethoxyphenyl)ethyl]acetamide
• 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-(3,4-dimethoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164273164
• PubChem CID: 16407342

理论计算性质

• Acid pKa: 14.844428
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.223458
• LogD (pH = 7.4): 3.2264826
• Log P: 3.2265215
• 摩尔折射率: 154.4494 cm^3
• 极化性: 63.171436 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 10
• 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