3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}-N-phenylbenzamide

• ChemBase编号: 441391
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(NCC1(CCNC1)O)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(O)CCNC1)Nc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c22-17(21-15-6-2-1-3-7-15)14-5-4-8-16(11-14)26(24,25)20-13-18(23)9-10-19-12-18/h1-8,11,19-20,23H,9-10,12-13H2,(H,21,22)
• InChIKey: SJEDYCPWJIVEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}-N-phenylbenzamide
• IUPAC传统名: 3-{[(3-hydroxypyrrolidin-3-yl)methyl]sulfamoyl}-N-phenylbenzamide
• 别名: 3-({[(3-hydroxypyrrolidin-3-yl)methyl]amino}sulfonyl)-N-phenylbenzamide

理论计算性质

JChem

• Acid pKa: 9.751663
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.5183215
• LogD (pH = 7.4): -2.0378575
• Log P: -0.07122367
• 摩尔折射率: 100.119 cm^3
• 极化性: 38.856667 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 4
• Log P: 0.77
• LOG S: -2.6
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5