2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 847383
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)c2c(OCC(=C)C)cccc2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H22N2O3/c1-14(2)13-26-19-10-6-5-9-17(19)21(25)23-12-16-8-4-3-7-15(16)11-18(23)20(22)24/h3-10,18H,1,11-13H2,2H3,(H2,22,24)
• InChIKey: KGSHEQOQSZQATH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.530518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7355366
• LogD (pH = 7.4): 2.7355366
• Log P: 2.7355366
• 摩尔折射率: 100.412 cm^3
• 极化性: 38.39556 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.51
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5