N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(quinolin-2-ylmethyl)propanamide

• ChemBase编号: 423962
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nc2c(cc1)cccc2)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N4O/c1-14(2)19-21-11-12-24(19)15(3)20(25)23(4)13-17-10-9-16-7-5-6-8-18(16)22-17/h5-12,14-15H,13H2,1-4H3
• InChIKey: MYXPQJNRUGGJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-(quinolin-2-ylmethyl)propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-(2-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.140534
• LogD (pH = 7.4): 2.9631271
• Log P: 3.0957954
• 摩尔折射率: 97.7574 cm^3
• 极化性: 39.232773 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.01
• LOG S: -3.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5