N-{[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 316677
• 分子式: C27H32ClN5O2S
• 平均质量: 526.09328
• 单一同位素质量: 525.19652397
• SMILES: c1(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)Cl)N1CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CCCN1CCCC1=O)N1CCCCCC1
• InChI: InChI=1S/C27H32ClN5O2S/c28-22-9-8-20-15-21(26(30-23(20)16-22)32-10-3-1-2-4-11-32)18-33(27(35)24-17-29-19-36-24)14-6-13-31-12-5-7-25(31)34/h8-9,15-17,19H,1-7,10-14,18H2
• InChIKey: LNAJRLGIJJXCRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[2-(azepan-1-yl)-7-chloroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[2-(1-azepanyl)-7-chloro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.025505
• LogD (pH = 7.4): 4.0778694
• Log P: 4.078581
• 摩尔折射率: 144.7971 cm^3
• 极化性: 55.700863 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.23
• LOG S: -4.57
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8