N-cyclopropyl-3-{methyl[2-(oxan-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 323280
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)N(CCC1CCOCC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCC1CCOCC1)C)NC1CC1
• InChI: InChI=1S/C18H26N2O4S/c1-20(10-7-14-8-11-24-12-9-14)25(22,23)17-4-2-3-15(13-17)18(21)19-16-5-6-16/h2-4,13-14,16H,5-12H2,1H3,(H,19,21)
• InChIKey: YQSKBCCTJOREMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{methyl[2-(oxan-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclopropyl-3-{methyl[2-(oxan-4-yl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclopropyl-3-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.11413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3549112
• LogD (pH = 7.4): 1.3549113
• Log P: 1.3549114
• 摩尔折射率: 97.1671 cm^3
• 极化性: 37.960976 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.39
• LOG S: -3.06
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6