N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 705065
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(OCC)ccc2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCOc1cccc(c1)CN(C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C1CC1
• InChI: InChI=1S/C23H24N2O3/c1-3-28-18-6-4-5-16(12-18)14-25(17-8-9-17)23(27)20-13-22(26)24-21-10-7-15(2)11-19(20)21/h4-7,10-13,17H,3,8-9,14H2,1-2H3,(H,24,26)
• InChIKey: MPZDTRONVMSGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-ethoxyphenyl)methyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-N-(3-ethoxybenzyl)-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.628984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6312344
• LogD (pH = 7.4): 3.6312346
• Log P: 3.631235
• 摩尔折射率: 110.9708 cm^3
• 极化性: 41.544872 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.73
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6