N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide

• ChemBase编号: 501033
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(N(CC(=O)N1CC(COCC1)CO)c1cc(ccc1)C)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C16H24N2O5S/c1-13-4-3-5-15(8-13)18(24(2,21)22)10-16(20)17-6-7-23-12-14(9-17)11-19/h3-5,8,14,19H,6-7,9-12H2,1-2H3
• InChIKey: SAZBFUXMZBQHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide
• IUPAC传统名: N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide
• 别名: N-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.740014
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65294135
• LogD (pH = 7.4): -0.65294135
• Log P: -0.65294135
• 摩尔折射率: 90.3035 cm^3
• 极化性: 35.836956 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.3
• LOG S: -3.37
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4