N-[2-(cyclohex-1-en-1-yl)ethyl]-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: 216956
• 分子式: C29H27N3O4
• 平均质量: 481.54238
• 单一同位素质量: 481.20015636
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCCC1=CCCCC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C29H27N3O4/c1-35-23-13-12-19-24(27(23)36-2)29(34)32-22-11-7-6-10-18(22)20-16-21(31-25(19)26(20)32)28(33)30-15-14-17-8-4-3-5-9-17/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3,(H,30,33)
• InChIKey: RXOGTKROGXDWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-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-[2-(cyclohex-1-en-1-yl)ethyl]-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: 164272866
• PubChem CID: 16407112

理论计算性质

• Acid pKa: 15.078612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3271694
• LogD (pH = 7.4): 4.3271694
• Log P: 4.3271694
• 摩尔折射率: 137.7648 cm^3
• 极化性: 55.943203 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds