N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide

• ChemBase编号: 398148
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: C(=O)(N(Cc1occc1)CCO)C1N(C)CCCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCCCN1C)Cc1ccco1
• InChI: InChI=1S/C15H24N2O3/c1-16-8-4-2-3-7-14(16)15(19)17(9-10-18)12-13-6-5-11-20-13/h5-6,11,14,18H,2-4,7-10,12H2,1H3
• InChIKey: KLSLLGQVYRXURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.57337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.397861
• LogD (pH = 7.4): 0.3399227
• Log P: 0.91007113
• 摩尔折射率: 77.4724 cm^3
• 极化性: 30.084814 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 1.31
• LOG S: -2.36
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5