N-(2-methoxyethyl)-2,6-dimethyl-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide

• ChemBase编号: 414210
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N(CC2OCCC2)CCOC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COCCN(C(=O)c1cc2cc(C)ccc2nc1C)CC1CCCO1
• InChI: InChI=1S/C20H26N2O3/c1-14-6-7-19-16(11-14)12-18(15(2)21-19)20(23)22(8-10-24-3)13-17-5-4-9-25-17/h6-7,11-12,17H,4-5,8-10,13H2,1-3H3
• InChIKey: ZOQHEQNVJLXUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,6-dimethyl-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,6-dimethyl-N-(oxolan-2-ylmethyl)quinoline-3-carboxamide
• 别名: N-(2-methoxyethyl)-2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)quinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4299605
• LogD (pH = 7.4): 2.4451013
• Log P: 2.445298
• 摩尔折射率: 97.782 cm^3
• 极化性: 38.6919 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6