(11S)-N-[2-(4-chlorophenyl)ethyl]-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: 212874
• 分子式: C27H22ClN3O2
• 平均质量: 455.93548
• 单一同位素质量: 455.14005464
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCc2ccc(Cl)cc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H22ClN3O2/c28-17-11-9-16(10-12-17)13-14-29-26(32)23-15-21-18-5-3-4-8-22(18)30-24(21)25-19-6-1-2-7-20(19)27(33)31(23)25/h1-12,23,25,30H,13-15H2,(H,29,32)/t23-,25?/m0/s1
• InChIKey: WYFBZERDXFAQEX-LFQPHHBNSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-[2-(4-chlorophenyl)ethyl]-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-(4-chlorophenyl)ethyl]-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: 164268784
• PubChem CID: 16404718

理论计算性质

• Acid pKa: 14.020116
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5892096
• LogD (pH = 7.4): 4.589209
• Log P: 4.5892096
• 摩尔折射率: 128.762 cm^3
• 极化性: 50.20188 Å^3
• 极化表面积: 65.2 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