N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 524783
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N(CC1N(Cc2c(C1)cccc2)C)C)c1cc2c(OCC2)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C21H24N2O2/c1-22-13-18-6-4-3-5-15(18)12-19(22)14-23(2)21(24)17-7-8-20-16(11-17)9-10-25-20/h3-8,11,19H,9-10,12-14H2,1-2H3
• InChIKey: RAOXHMOKESYHNF-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]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79765475
• LogD (pH = 7.4): 2.5080066
• Log P: 2.9962287
• 摩尔折射率: 100.3141 cm^3
• 极化性: 38.151424 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3