N-cyclobutyl-3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}benzamide

• ChemBase编号: 424946
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](COC)CCC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H26N2O4S/c1-24-12-14-6-3-10-17(14)20-25(22,23)16-9-2-5-13(11-16)18(21)19-15-7-4-8-15/h2,5,9,11,14-15,17,20H,3-4,6-8,10,12H2,1H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: WKCKPYVAJORPDC-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.872548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7550651
• LogD (pH = 7.4): 1.7537878
• Log P: 1.7550815
• 摩尔折射率: 96.3658 cm^3
• 极化性: 37.961105 Å^3
• 极化表面积: 84.5 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: 1.86
• LOG S: -3.46
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6