N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 647794
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1(nnnc1)c1ccc(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C20H22N6O/c1-24-12-17-6-4-3-5-16(17)11-19(24)13-25(2)20(27)15-7-9-18(10-8-15)26-14-21-22-23-26/h3-10,14,19H,11-13H2,1-2H3
• InChIKey: KBCNXACEQQYKKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05022707
• LogD (pH = 7.4): 1.6610042
• Log P: 2.1514359
• 摩尔折射率: 107.4762 cm^3
• 极化性: 39.925735 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4