2,2-dimethylpropyl N-(1,4-oxazepan-6-ylmethyl)carbamate

• ChemBase编号: 526753
• 分子式: C12H24N2O3
• 平均质量: 244.33056
• 单一同位素质量: 244.17869264
• SMILES: C(=O)(NCC1CNCCOC1)OCC(C)(C)C
• Canonical SMILES: O=C(OCC(C)(C)C)NCC1CNCCOC1
• InChI: InChI=1S/C12H24N2O3/c1-12(2,3)9-17-11(15)14-7-10-6-13-4-5-16-8-10/h10,13H,4-9H2,1-3H3,(H,14,15)
• InChIKey: JIKYLPGJVAXEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl N-(1,4-oxazepan-6-ylmethyl)carbamate
• IUPAC传统名: 2,2-dimethylpropyl N-(1,4-oxazepan-6-ylmethyl)carbamate
• 别名: 2,2-dimethylpropyl (1,4-oxazepan-6-ylmethyl)carbamate

理论计算性质

JChem

• Acid pKa: 15.673412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.277464
• LogD (pH = 7.4): -1.2420404
• Log P: 0.9058649
• 摩尔折射率: 65.4848 cm^3
• 极化性: 26.240692 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -0.82
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5