2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 767368
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN(CCN(C(=O)c1cc(nc2c1cccc2)C1CC1)CC1CCCO1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(2)11-12-25(15-17-6-5-13-27-17)22(26)19-14-21(16-9-10-16)23-20-8-4-3-7-18(19)20/h3-4,7-8,14,16-17H,5-6,9-13,15H2,1-2H3
• InChIKey: YIZKRGCEBYMZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
• 别名: 2-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.07844881
• LogD (pH = 7.4): 1.6784178
• Log P: 2.7772927
• 摩尔折射率: 107.1156 cm^3
• 极化性: 42.573902 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7