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

• ChemBase编号: 493258
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)COC)CC1OCCC1
• Canonical SMILES: COCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CC1CCCO1
• InChI: InChI=1S/C21H29N3O3/c1-15-7-5-8-16-11-17(21(23(2)3)22-20(15)16)12-24(19(25)14-26-4)13-18-9-6-10-27-18/h5,7-8,11,18H,6,9-10,12-14H2,1-4H3
• InChIKey: RPXNPAUQQGIDBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.767801
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.419635
• LogD (pH = 7.4): 2.7530272
• Log P: 2.7595818
• 摩尔折射率: 107.2846 cm^3
• 极化性: 41.95727 Å^3
• 极化表面积: 54.9 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: 3.5
• LOG S: -2.48
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5