N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 355321
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2n(c1=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N4O2S/c1-22(11-12-7-8-15-16(9-12)21-26-20-15)18(24)14-10-13-5-3-4-6-17(13)23(2)19(14)25/h7-10H,3-6,11H2,1-2H3
• InChIKey: QWBFLYVOHQVFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2850914
• LogD (pH = 7.4): 2.2850919
• Log P: 2.2850919
• 摩尔折射率: 103.1508 cm^3
• 极化性: 39.208557 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.89
• LOG S: -3.5
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3