N-cyclopropyl-3-[(quinolin-2-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 620215
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: S(=O)(=O)(NCc1nc2c(cc1)cccc2)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccc2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C20H19N3O3S/c24-20(23-16-10-11-16)15-5-3-6-18(12-15)27(25,26)21-13-17-9-8-14-4-1-2-7-19(14)22-17/h1-9,12,16,21H,10-11,13H2,(H,23,24)
• InChIKey: PZGKWCFBCPKTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[(quinolin-2-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopropyl-3-[(quinolin-2-ylmethyl)sulfamoyl]benzamide
• 别名: N-cyclopropyl-3-{[(quinolin-2-ylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.864503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3020325
• LogD (pH = 7.4): 2.30506
• Log P: 2.3064332
• 摩尔折射率: 102.3106 cm^3
• 极化性: 41.26898 Å^3
• 极化表面积: 88.16 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: 2.02
• LOG S: -3.71
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5