4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 342205
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(C(=O)N)OCC1)c1sccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1cc2ccc(cc2nc1c1cccs1)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-4-5-14-10-15(11-23-6-7-25-17(12-23)20(21)24)19(22-16(14)9-13)18-3-2-8-26-18/h2-5,8-10,17H,6-7,11-12H2,1H3,(H2,21,24)
• InChIKey: AKDOQHDURVIFGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[7-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4826365
• LogD (pH = 7.4): 2.893424
• Log P: 3.0604389
• 摩尔折射率: 101.9439 cm^3
• 极化性: 42.08238 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4