2-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase编号: 825834
• 分子式: C19H17N3O5
• 平均质量: 367.35538
• 单一同位素质量: 367.11682066
• SMILES: c1(nnn(c1)Cc1c(cc2c(c1)OCCO2)OC)c1c(C(=O)O)cccc1
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1nnc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H17N3O5/c1-25-16-9-18-17(26-6-7-27-18)8-12(16)10-22-11-15(20-21-22)13-4-2-3-5-14(13)19(23)24/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,24)
• InChIKey: BVJRZPFQEDZASI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 95.7 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.2965698
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6044439
• LogD (pH = 7.4): -0.6360614
• Log P: 2.790823
• 摩尔折射率: 107.372 cm^3
• 极化性: 37.743397 Å^3
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 5