3-(morpholin-4-yl)-N-(3-sulfamoylphenyl)azetidine-1-carboxamide

• ChemBase编号: 520124
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(N3CCOCC3)C2)ccc1)N
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C14H20N4O4S/c15-23(20,21)13-3-1-2-11(8-13)16-14(19)18-9-12(10-18)17-4-6-22-7-5-17/h1-3,8,12H,4-7,9-10H2,(H,16,19)(H2,15,20,21)
• InChIKey: LVWSKNZJKXXOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholin-4-yl)-N-(3-sulfamoylphenyl)azetidine-1-carboxamide
• IUPAC传统名: 3-(morpholin-4-yl)-N-(3-sulfamoylphenyl)azetidine-1-carboxamide
• 别名: N-[3-(aminosulfonyl)phenyl]-3-morpholin-4-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.074177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68742114
• LogD (pH = 7.4): -0.38720787
• Log P: -0.38082024
• 摩尔折射率: 86.3438 cm^3
• 极化性: 33.518322 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.06
• LOG S: -1.23
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3