2-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 784013
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N(Cc2cc3c(CN(C3)C)cc2)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN1Cc2c(C1)ccc(c2)CN(C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C19H20N6O2/c1-23-10-14-4-3-13(7-15(14)11-23)9-24(2)19(27)17-6-5-16(8-18(17)26)25-12-20-21-22-25/h3-8,12,26H,9-11H2,1-2H3
• InChIKey: ONRBBQNRWCESPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.179861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11153677
• LogD (pH = 7.4): 1.5021756
• Log P: 1.6041648
• 摩尔折射率: 105.5555 cm^3
• 极化性: 38.69029 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.89
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4