N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 709513
• 分子式: C15H31N3O3S
• 平均质量: 333.48994
• 单一同位素质量: 333.20861287
• SMILES: S(=O)(=O)(N(CCC(=O)N(CCN1CCCCCC1)CC)C)C
• Canonical SMILES: CCN(C(=O)CCN(S(=O)(=O)C)C)CCN1CCCCCC1
• InChI: InChI=1S/C15H31N3O3S/c1-4-18(14-13-17-10-7-5-6-8-11-17)15(19)9-12-16(2)22(3,20)21/h4-14H2,1-3H3
• InChIKey: FRPZOSOMCGVZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-3-(N-methylmethanesulfonamido)propanamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-3-[methyl(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2824016
• LogD (pH = 7.4): -1.707894
• Log P: -0.06210455
• 摩尔折射率: 89.7706 cm^3
• 极化性: 35.696056 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.78
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7