methyl 1-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 551600
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)c1c2c(CNCC2)ccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H19N3O2/c1-22-17-7-6-12(19(23)24-2)10-16(17)21-18(22)15-5-3-4-13-11-20-9-8-14(13)15/h3-7,10,20H,8-9,11H2,1-2H3
• InChIKey: HNGMZXSMYGIRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0470728
• LogD (pH = 7.4): 1.1607734
• Log P: 3.1096647
• 摩尔折射率: 103.5497 cm^3
• 极化性: 37.365307 Å^3

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.14