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

• ChemBase编号: 831156
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2OCCOC2)ccc1)NCC1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1CCCC1)NCC1COCCO1
• InChI: InChI=1S/C18H26N2O5S/c21-18(19-12-16-13-24-8-9-25-16)15-6-3-7-17(10-15)26(22,23)20-11-14-4-1-2-5-14/h3,6-7,10,14,16,20H,1-2,4-5,8-9,11-13H2,(H,19,21)
• InChIKey: NFAXPJDEQFAZHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3412586
• LogD (pH = 7.4): 1.3400124
• Log P: 1.3412747
• 摩尔折射率: 98.0199 cm^3
• 极化性: 38.686913 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.48
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6