N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 628127
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(C(=O)N(Cc2c(OCC)cccc2)C2CC2)c(=O)c2c(n(c1)CC)nc(cc2)C
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1cn(CC)c2c(c1=O)ccc(n2)C)C1CC1
• InChI: InChI=1S/C24H27N3O3/c1-4-26-15-20(22(28)19-13-10-16(3)25-23(19)26)24(29)27(18-11-12-18)14-17-8-6-7-9-21(17)30-5-2/h6-10,13,15,18H,4-5,11-12,14H2,1-3H3
• InChIKey: HJXIFCFRHIUUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2017143
• LogD (pH = 7.4): 3.2667553
• Log P: 3.2676525
• 摩尔折射率: 117.4757 cm^3
• 极化性: 44.259296 Å^3
• 极化表面积: 62.74 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: 1.74
• LOG S: -3.64
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7