N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide

• ChemBase编号: 482710
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C1CCCCC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1)C1CCCCC1
• InChI: InChI=1S/C25H35N3O2/c1-18-9-7-12-20-15-21(24(27(2)3)26-23(18)20)16-28(17-22-13-8-14-30-22)25(29)19-10-5-4-6-11-19/h7,9,12,15,19,22H,4-6,8,10-11,13-14,16-17H2,1-3H3
• InChIKey: PVGFGUQDUJPSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)cyclohexanecarboxamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.707254
• LogD (pH = 7.4): 5.040651
• Log P: 5.0472054
• 摩尔折射率: 122.0334 cm^3
• 极化性: 47.922825 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.4
• LOG S: -5.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5