2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 395168
• 分子式: C16H18ClN3O5
• 平均质量: 367.78422
• 单一同位素质量: 367.09349837
• SMILES: n1(c(nc(n1)CCOC)Cc1c(cc2c(c1)OCCO2)Cl)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)Cc1cc2OCCOc2cc1Cl)CC(=O)O
• InChI: InChI=1S/C16H18ClN3O5/c1-23-3-2-14-18-15(20(19-14)9-16(21)22)7-10-6-12-13(8-11(10)17)25-5-4-24-12/h6,8H,2-5,7,9H2,1H3,(H,21,22)
• InChIKey: BNJWHZRKAQDXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2778563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.57389486
• LogD (pH = 7.4): -1.8052719
• Log P: 1.4145564
• 摩尔折射率: 100.9221 cm^3
• 极化性: 34.301613 Å^3
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.95
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 7