N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 400690
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: C1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H18N4O3S/c1-23(10-11-6-7-14-15(8-11)22-27-21-14)19(25)13-9-17(24)20-18-12(13)4-3-5-16(18)26-2/h3-8,13H,9-10H2,1-2H3,(H,20,24)
• InChIKey: IVMNTACVAFRNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-8-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0902035
• LogD (pH = 7.4): 2.0901973
• Log P: 2.0902038
• 摩尔折射率: 103.5996 cm^3
• 极化性: 39.63906 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4