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

• ChemBase编号: 777982
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H24N2O2/c1-21(2)11-17-9-14(7-8-19(17)25-21)12-23-13-16-6-4-3-5-15(16)10-18(23)20(22)24/h3-9,18H,10-13H2,1-2H3,(H2,22,24)
• InChIKey: CZLRUYLZTGPJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.723894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0306304
• LogD (pH = 7.4): 3.0805116
• Log P: 3.14137
• 摩尔折射率: 99.0048 cm^3
• 极化性: 38.369537 Å^3
• 极化表面积: 55.56 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: 2.91
• LOG S: -4.14
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3