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

• ChemBase编号: 648532
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1occc1)CC1OCCC1
• Canonical SMILES: CN(c1nc2c(C)cccc2cc1CN(C(=O)c1ccco1)CC1CCCO1)C
• InChI: InChI=1S/C23H27N3O3/c1-16-7-4-8-17-13-18(22(25(2)3)24-21(16)17)14-26(15-19-9-5-11-28-19)23(27)20-10-6-12-29-20/h4,6-8,10,12-13,19H,5,9,11,14-15H2,1-3H3
• InChIKey: XDYUJIOZQXRVJI-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)furan-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

Provided by Chembridge

• Log P: 4.2
• LOG S: -4.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 113.8926 cm^3
• 极化性: 43.828625 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.508218
• LogD (pH = 7.4): 3.841571
• Log P: 3.8481245