4-methoxy-3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 332845
• 分子式: C15H24N2O4S
• 平均质量: 328.42706
• 单一同位素质量: 328.14567826
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)OC)C)NCC1CNCCOC1
• Canonical SMILES: COc1c(C)cc(cc1C)S(=O)(=O)NCC1CNCCOC1
• InChI: InChI=1S/C15H24N2O4S/c1-11-6-14(7-12(2)15(11)20-3)22(18,19)17-9-13-8-16-4-5-21-10-13/h6-7,13,16-17H,4-5,8-10H2,1-3H3
• InChIKey: XFSUCOUHKYAXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide
• 别名: 4-methoxy-3,5-dimethyl-N-(1,4-oxazepan-6-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.589034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0396678
• LogD (pH = 7.4): -1.0004165
• Log P: 0.91168255
• 摩尔折射率: 86.0145 cm^3
• 极化性: 34.217617 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: 1.75
• LOG S: -2.08
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4