2-methoxy-5-methyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 409658
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)NCC1CNCCOC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC1CNCCOC1)C
• InChI: InChI=1S/C14H22N2O4S/c1-11-3-4-13(19-2)14(7-11)21(17,18)16-9-12-8-15-5-6-20-10-12/h3-4,7,12,15-16H,5-6,8-10H2,1-2H3
• InChIKey: QKZRLYNMULSTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-methyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 2-methoxy-5-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 2-methoxy-5-methyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5500057
• LogD (pH = 7.4): -1.4937054
• Log P: 0.11425277
• 摩尔折射率: 80.9733 cm^3
• 极化性: 32.458885 Å^3
• 极化表面积: 76.66 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: 0.69
• LOG S: -1.07
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4