N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 764357
• 分子式: C31H31N3O5
• 平均质量: 525.59494
• 单一同位素质量: 525.22637111
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1cnc2n(c1=O)cccc2)CC1CCCO1
• InChI: InChI=1S/C31H31N3O5/c1-37-28-15-21(11-12-27(28)39-25-16-22-7-2-3-8-23(22)17-25)19-33(20-24-9-6-14-38-24)30(35)26-18-32-29-10-4-5-13-34(29)31(26)36/h2-5,7-8,10-13,15,18,24-25H,6,9,14,16-17,19-20H2,1H3
• InChIKey: DUSJTLMYSSWANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-4-oxo-N-(oxolan-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-4-oxo-N-(tetrahydro-2-furanylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.706228
• LogD (pH = 7.4): 3.7062285
• Log P: 3.7062285
• 摩尔折射率: 148.7601 cm^3
• 极化性: 56.308 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.91
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 7