4-(2,1,3-benzothiadiazol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase编号: 335985
• 分子式: C20H19N5O2S
• 平均质量: 393.46216
• 单一同位素质量: 393.12594587
• SMILES: c1(c(cc2c(C(c3c4nsnc4ccc3)CC(=O)N2)c1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1Nc2cc(N3CCCC3)c(cc2C(C1)c1cccc2c1nsn2)C(=O)N
• InChI: InChI=1S/C20H19N5O2S/c21-20(27)14-8-13-12(11-4-3-5-15-19(11)24-28-23-15)9-18(26)22-16(13)10-17(14)25-6-1-2-7-25/h3-5,8,10,12H,1-2,6-7,9H2,(H2,21,27)(H,22,26)
• InChIKey: XSBYVWYTWTULMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzothiadiazol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC传统名: 4-(2,1,3-benzothiadiazol-4-yl)-2-oxo-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• 别名: 4-(2,1,3-benzothiadiazol-4-yl)-2-oxo-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.180168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4454563
• LogD (pH = 7.4): 2.4455507
• Log P: 2.4455526
• 摩尔折射率: 110.3599 cm^3
• 极化性: 40.995094 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.08
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3