N-(1,4-oxazepan-6-ylmethyl)naphthalene-1-sulfonamide

• ChemBase编号: 596715
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: S(=O)(=O)(c1c2c(ccc1)cccc2)NCC1CNCCOC1
• Canonical SMILES: O=S(=O)(c1cccc2c1cccc2)NCC1CNCCOC1
• InChI: InChI=1S/C16H20N2O3S/c19-22(20,18-11-13-10-17-8-9-21-12-13)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,13,17-18H,8-12H2
• InChIKey: NZTYAVULJOPVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)naphthalene-1-sulfonamide
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)naphthalene-1-sulfonamide
• 别名: N-(1,4-oxazepan-6-ylmethyl)naphthalene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.086256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9178165
• LogD (pH = 7.4): -0.8698958
• Log P: 0.8519271
• 摩尔折射率: 85.9191 cm^3
• 极化性: 35.646786 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.85
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3