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

• ChemBase编号: 830891
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1nc(c[nH]1)CN1CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1nn[nH]c1)Cc1ccco1
• InChI: InChI=1S/C14H19N5O3/c20-14(21)11-7-18(9-12-6-15-17-16-12)3-4-19(8-11)10-13-2-1-5-22-13/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)(H,15,16,17)
• InChIKey: CNMLJMCLUVFRFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.552618
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.515477
• LogD (pH = 7.4): -2.5492597
• Log P: -2.5111272
• 摩尔折射率: 80.0174 cm^3
• 极化性: 30.354855 Å^3
• 极化表面积: 98.49 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: 2
• Log P: -0.23
• LOG S: -3.3
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 5