4-[3-(cyclobutylcarbamoyl)benzenesulfonyl]morpholine-2-carboxamide

• ChemBase编号: 477915
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(N1CC(C(=O)N)OCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: NC(=O)C1OCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C16H21N3O5S/c17-15(20)14-10-19(7-8-24-14)25(22,23)13-6-1-3-11(9-13)16(21)18-12-4-2-5-12/h1,3,6,9,12,14H,2,4-5,7-8,10H2,(H2,17,20)(H,18,21)
• InChIKey: AVZQERPURQUOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclobutylcarbamoyl)benzenesulfonyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[3-(cyclobutylcarbamoyl)benzenesulfonyl]morpholine-2-carboxamide
• 别名: 4-({3-[(cyclobutylamino)carbonyl]phenyl}sulfonyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9768095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32442534
• LogD (pH = 7.4): -0.32442525
• Log P: -0.3244252
• 摩尔折射率: 90.5232 cm^3
• 极化性: 35.57999 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -3.17
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 4