3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 762996
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)ccc1)NCCc1occc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccco1)NCc1cccnc1
• InChI: InChI=1S/C19H19N3O4S/c23-19(21-14-15-4-2-9-20-13-15)16-5-1-7-18(12-16)27(24,25)22-10-8-17-6-3-11-26-17/h1-7,9,11-13,22H,8,10,14H2,(H,21,23)
• InChIKey: YSTQBLFMRWYCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[2-(furan-2-yl)ethyl]sulfamoyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-({[2-(2-furyl)ethyl]amino}sulfonyl)-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.8826065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1562049
• LogD (pH = 7.4): 1.2264714
• Log P: 1.2287492
• 摩尔折射率: 101.4123 cm^3
• 极化性: 39.14398 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.38
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7