N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide

• ChemBase编号: 720761
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(CC2OCCOC2)C)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CN(C(=O)c1cc(C)nc2c1cc(CC)cc2)CC1COCCO1
• InChI: InChI=1S/C19H24N2O3/c1-4-14-5-6-18-16(10-14)17(9-13(2)20-18)19(22)21(3)11-15-12-23-7-8-24-15/h5-6,9-10,15H,4,7-8,11-12H2,1-3H3
• InChIKey: HIAOOMPIGOROSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N,2-dimethylquinoline-4-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-6-ethyl-N,2-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3075237
• LogD (pH = 7.4): 2.3124807
• Log P: 2.3125443
• 摩尔折射率: 92.873 cm^3
• 极化性: 36.84985 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4