1-[(furan-2-ylmethyl)carbamoyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 647516
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: N1(C(=O)NCc2occc2)CC(C(=O)O)CN(Cc2nn[nH]c2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C(=O)NCc1ccco1)Cc1c[nH]nn1
• InChI: InChI=1S/C15H20N6O4/c22-14(23)11-8-20(10-12-6-17-19-18-12)3-4-21(9-11)15(24)16-7-13-2-1-5-25-13/h1-2,5-6,11H,3-4,7-10H2,(H,16,24)(H,22,23)(H,17,18,19)
• InChIKey: NNAXZKMALBRUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(furan-2-ylmethyl)carbamoyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(furan-2-ylmethyl)carbamoyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[(2-furylmethyl)amino]carbonyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2748175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0432947
• LogD (pH = 7.4): -3.8283408
• Log P: -3.0175369
• 摩尔折射率: 87.862 cm^3
• 极化性: 33.10827 Å^3
• 极化表面积: 127.59 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: 7
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.69
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 5