N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 822338
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C24H29N3O/c1-15-9-10-16(2)24-23(15)21(17(3)26-24)12-22(28)25-13-20-11-18-7-5-6-8-19(18)14-27(20)4/h5-10,20,26H,11-14H2,1-4H3,(H,25,28)
• InChIKey: HJXABWDYJVUPGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.002235
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0201337
• LogD (pH = 7.4): 3.7237322
• Log P: 4.195667
• 摩尔折射率: 116.0146 cm^3
• 极化性: 45.37648 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.13
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4