N-methyl-4-sulfamoyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

• ChemBase编号: 690648
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(N)CCCC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H22N2O3S/c1-17(15(18)10-5-11-21(16,19)20)14-9-4-7-12-6-2-3-8-13(12)14/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H2,16,19,20)
• InChIKey: BTFRRUJZPHVTLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-sulfamoyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• IUPAC传统名: N-methyl-4-sulfamoyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
• 别名: 4-(aminosulfonyl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97427213
• LogD (pH = 7.4): 0.97425324
• Log P: 0.9742725
• 摩尔折射率: 82.1397 cm^3
• 极化性: 32.628746 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5