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

• ChemBase编号: 384090
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C21H21FN2O2/c1-13-17-8-5-9-18(22)20(17)26-19(13)21(25)23-11-16-10-14-6-3-4-7-15(14)12-24(16)2/h3-9,16H,10-12H2,1-2H3,(H,23,25)
• InChIKey: GQZUKJXMQHRGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9142092
• LogD (pH = 7.4): 3.4093525
• Log P: 3.6255832
• 摩尔折射率: 99.6208 cm^3
• 极化性: 38.55906 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 4.13
• LOG S: -4.75
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 3