N-cyclopentyl-3-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]benzamide

• ChemBase编号: 444085
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(N(CC1OCCOC1)C)c1cc(C(=O)NC2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CC1COCCO1)C)NC1CCCC1
• InChI: InChI=1S/C18H26N2O5S/c1-20(12-16-13-24-9-10-25-16)26(22,23)17-8-4-5-14(11-17)18(21)19-15-6-2-3-7-15/h4-5,8,11,15-16H,2-3,6-7,9-10,12-13H2,1H3,(H,19,21)
• InChIKey: TYWFVKWEXYEYLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]benzamide
• IUPAC传统名: N-cyclopentyl-3-[(1,4-dioxan-2-ylmethyl)(methyl)sulfamoyl]benzamide
• 别名: N-cyclopentyl-3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.113763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2499379
• LogD (pH = 7.4): 1.249938
• Log P: 1.249938
• 摩尔折射率: 98.1858 cm^3
• 极化性: 38.686726 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.53
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5