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

• ChemBase编号: 688802
• 分子式: C12H25N3O3S
• 平均质量: 291.4102
• 单一同位素质量: 291.16166268
• SMILES: S(=O)(=O)(N1CCCCCC1)NCC1CNCCOC1
• Canonical SMILES: O=S(=O)(N1CCCCCC1)NCC1CNCCOC1
• InChI: InChI=1S/C12H25N3O3S/c16-19(17,15-6-3-1-2-4-7-15)14-10-12-9-13-5-8-18-11-12/h12-14H,1-11H2
• InChIKey: ZLHPHPZCQOWYTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.672663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7224815
• LogD (pH = 7.4): -2.603011
• Log P: -0.7807307
• 摩尔折射率: 74.631 cm^3
• 极化性: 30.465725 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2