N-(2H-1,3-benzodioxol-5-ylmethyl)-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-nonaene-10-carboxamide

• ChemBase编号: 217011
• 分子式: C29H21N3O6
• 平均质量: 507.49354
• 单一同位素质量: 507.14303541
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1cc2c(OCO2)cc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21N3O6/c1-35-22-10-8-17-24(27(22)36-2)29(34)32-20-6-4-3-5-16(20)18-12-19(31-25(17)26(18)32)28(33)30-13-15-7-9-21-23(11-15)38-14-37-21/h3-12H,13-14H2,1-2H3,(H,30,33)
• InChIKey: DVCBQHOYKJNXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-nonaene-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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-nonaene-10-carboxamide

登记号

• PubChem SID: 164272921
• PubChem CID: 16407154

理论计算性质

• Acid pKa: 15.055653
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5995574
• LogD (pH = 7.4): 3.5995574
• Log P: 3.5995574
• 摩尔折射率: 136.8713 cm^3
• 极化性: 56.03147 Å^3
• 极化表面积: 100.91 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