1-cyclohexyl-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 737632
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)O)CN(CCN(C1)Cc1occc1)C1CCCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C17H26N2O3/c20-17(21)14-11-18(13-16-7-4-10-22-16)8-9-19(12-14)15-5-2-1-3-6-15/h4,7,10,14-15H,1-3,5-6,8-9,11-13H2,(H,20,21)
• InChIKey: IGUZYEIXPLSSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclohexyl-4-(furan-2-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclohexyl-4-(2-furylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2760446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63457894
• LogD (pH = 7.4): -0.44544756
• Log P: -0.44515562
• 摩尔折射率: 84.8968 cm^3
• 极化性: 33.242733 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 2.28
• LOG S: -5.45
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4