2-{5-[2-(2-oxoazepan-1-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 656174
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(nc(n1)COc1ccccc1)CCN1C(=O)CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCN1CCCCCC1=O)COc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c24-18-9-5-2-6-11-22(18)12-10-17-20-16(21-23(17)13-19(25)26)14-27-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H,25,26)
• InChIKey: NJIRVJDUPUWXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(2-oxoazepan-1-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(2-oxoazepan-1-yl)ethyl]-3-(phenoxymethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[2-(2-oxoazepan-1-yl)ethyl]-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4215155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24681546
• LogD (pH = 7.4): -1.6186109
• Log P: 1.8237453
• 摩尔折射率: 109.7442 cm^3
• 极化性: 37.827736 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 8