2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 421049
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: N1(C(=O)c2oc3c(c2C)ccc(c3)OC)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H20N2O4/c1-12-16-8-7-15(26-2)10-18(16)27-19(12)21(25)23-11-14-6-4-3-5-13(14)9-17(23)20(22)24/h3-8,10,17H,9,11H2,1-2H3,(H2,22,24)
• InChIKey: VIVWVXUMGKHSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.418611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3534715
• LogD (pH = 7.4): 2.3534715
• Log P: 2.3534715
• 摩尔折射率: 100.7271 cm^3
• 极化性: 39.260067 Å^3
• 极化表面积: 85.77 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.77
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3