N-{2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide

• ChemBase编号: 767719
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: S(=O)(=O)(N(CC(=O)N1CCC(O)(CO)CCC1)c1ccc(cc1)C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H26N2O5S/c1-14-4-6-15(7-5-14)19(25(2,23)24)12-16(21)18-10-3-8-17(22,13-20)9-11-18/h4-7,20,22H,3,8-13H2,1-2H3
• InChIKey: IEMPWDNKXJROHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide
• IUPAC传统名: N-{2-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide
• 别名: N-{2-[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.798724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72903574
• LogD (pH = 7.4): -0.7290359
• Log P: -0.72903574
• 摩尔折射率: 94.9301 cm^3
• 极化性: 37.59721 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.33
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4