3-hydroxy-S-[3-(2-phenylazetidine-1-carbonyl)phenyl]propane-1-sulfonamido

• ChemBase编号: 860706
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: N1(C(=O)c2cc(S(=O)(=O)NCCCO)ccc2)C(CC1)c1ccccc1
• Canonical SMILES: OCCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C19H22N2O4S/c22-13-5-11-20-26(24,25)17-9-4-8-16(14-17)19(23)21-12-10-18(21)15-6-2-1-3-7-15/h1-4,6-9,14,18,20,22H,5,10-13H2
• InChIKey: LFJIIQJWJGZUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-S-[3-(2-phenylazetidine-1-carbonyl)phenyl]propane-1-sulfonamido
• IUPAC传统名: 3-hydroxy-S-[3-(2-phenylazetidine-1-carbonyl)phenyl]propane-1-sulfonamido
• 别名: N-(3-hydroxypropyl)-3-[(2-phenylazetidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.880661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1434617
• LogD (pH = 7.4): 1.142208
• Log P: 1.1434778
• 摩尔折射率: 100.3213 cm^3
• 极化性: 38.982613 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.54
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6