1-(furan-2-ylmethyl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 676202
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: N1(C(=O)NCCOC)CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: COCCNC(=O)N1CCN(CC(C1)C(=O)O)Cc1ccco1
• InChI: InChI=1S/C15H23N3O5/c1-22-8-4-16-15(21)18-6-5-17(9-12(10-18)14(19)20)11-13-3-2-7-23-13/h2-3,7,12H,4-6,8-11H2,1H3,(H,16,21)(H,19,20)
• InChIKey: WTHQPQZNRAWSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[(2-methoxyethyl)carbamoyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(2-furylmethyl)-4-{[(2-methoxyethyl)amino]carbonyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5624285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.118699
• LogD (pH = 7.4): -3.253845
• Log P: -3.1205924
• 摩尔折射率: 82.7707 cm^3
• 极化性: 31.91102 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.98
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 6