1-(furan-3-ylmethyl)-4-(2-phenylacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 530790
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)Cc2ccccc2)CC(C(=O)O)CN(Cc2cocc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)Cc1ccccc1)Cc1cocc1
• InChI: InChI=1S/C19H22N2O4/c22-18(10-15-4-2-1-3-5-15)21-8-7-20(11-16-6-9-25-14-16)12-17(13-21)19(23)24/h1-6,9,14,17H,7-8,10-13H2,(H,23,24)
• InChIKey: OJTMBUMEFIQNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-(2-phenylacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-(2-phenylacetyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3-furylmethyl)-4-(phenylacetyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7393405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0231761
• LogD (pH = 7.4): -1.1566747
• Log P: -1.0235876
• 摩尔折射率: 92.9982 cm^3
• 极化性: 35.89114 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.19
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5