1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 499923
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: N1(Cc2n(C3CC3)ccn2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1Cc1nccn1C1CC1)cccc2
• InChI: InChI=1S/C16H17N3O/c20-16-8-5-12-3-1-2-4-14(12)19(16)11-15-17-9-10-18(15)13-6-7-13/h1-4,9-10,13H,5-8,11H2
• InChIKey: PXRTZGFNAZPBRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-[(1-cyclopropylimidazol-2-yl)methyl]-3,4-dihydroquinolin-2-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2366076
• LogD (pH = 7.4): 1.7338614
• Log P: 1.7490951
• 摩尔折射率: 76.3041 cm^3
• 极化性: 29.27833 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: 1.93
• LOG S: -2.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3