8-methoxy-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 716372
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc(cs1)CNC(=O)C1c2c(NC(=O)C1)c(OC)ccc2)N1CCCC1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c1-26-15-6-4-5-13-14(9-16(24)22-17(13)15)18(25)20-10-12-11-27-19(21-12)23-7-2-3-8-23/h4-6,11,14H,2-3,7-10H2,1H3,(H,20,25)(H,22,24)
• InChIKey: FMMCWJCFOOQIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-2-oxo-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-2-oxo-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.189451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.660876
• LogD (pH = 7.4): 1.6612432
• Log P: 1.6612546
• 摩尔折射率: 104.3496 cm^3
• 极化性: 38.925297 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.23
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5