N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide

• ChemBase编号: 838607
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2ncccc2)CC2OCCC2)cc1)N
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H21N3O4S/c19-26(23,24)17-8-6-14(7-9-17)18(22)21(13-16-5-3-11-25-16)12-15-4-1-2-10-20-15/h1-2,4,6-10,16H,3,5,11-13H2,(H2,19,23,24)
• InChIKey: IZVVSODEGVUSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.941234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86644465
• LogD (pH = 7.4): 0.8827985
• Log P: 0.8841306
• 摩尔折射率: 97.2759 cm^3
• 极化性: 38.18183 Å^3
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.26
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 6