1-benzyl-5-acetamido-N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 439864
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: n1(c2c(C(=O)N(CC3N(Cc4c(C3)cccc4)C)C)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC1Cc2ccccc2CN1C)C)Cc1ccccc1)C
• InChI: InChI=1S/C30H33N5O2/c1-20-31-28-16-25(32-21(2)36)15-27(29(28)35(20)17-22-10-6-5-7-11-22)30(37)34(4)19-26-14-23-12-8-9-13-24(23)18-33(26)3/h5-13,15-16,26H,14,17-19H2,1-4H3,(H,32,36)
• InChIKey: FRMGWKXVEKBWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-acetamido-N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-acetamido-N,2-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-benzyl-N,2-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5921755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.253997
• LogD (pH = 7.4): 3.1805391
• Log P: 3.709194
• 摩尔折射率: 148.2648 cm^3
• 极化性: 56.939705 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.37
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6