2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 455027
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-13(2)17-19-9-11-21(17)14(3)18(22)20-10-8-15-6-4-5-7-16(15)12-20/h4-7,9,11,13-14H,8,10,12H2,1-3H3
• InChIKey: TYFFIWMTKKMCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 2-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9458714
• LogD (pH = 7.4): 2.7639475
• Log P: 2.8965573
• 摩尔折射率: 87.6679 cm^3
• 极化性: 33.706665 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3