(11S)-N-[(2-methoxyphenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 213223
• 分子式: C27H23N3O3
• 平均质量: 437.48982
• 单一同位素质量: 437.17394161
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCc2c(OC)cccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H23N3O3/c1-33-23-13-7-2-8-16(23)15-28-26(31)22-14-20-17-9-5-6-12-21(17)29-24(20)25-18-10-3-4-11-19(18)27(32)30(22)25/h2-13,22,25,29H,14-15H2,1H3,(H,28,31)/t22-,25?/m0/s1
• InChIKey: ZCZAKTXYTRHCCK-XADRRFQNSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-[(2-methoxyphenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-[(2-methoxyphenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164269133
• PubChem CID: 16404931

理论计算性质

• Acid pKa: 14.068833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5388322
• LogD (pH = 7.4): 3.5388322
• Log P: 3.5388322
• 摩尔折射率: 125.6654 cm^3
• 极化性: 49.02134 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 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