3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 842413
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C22H29N3O3/c1-16-7-4-5-8-19(16)14-24(15-20-9-6-12-28-20)21(26)10-11-25-18(3)13-17(2)23-22(25)27/h4-5,7-8,13,20H,6,9-12,14-15H2,1-3H3
• InChIKey: KKJUVHYNSRPWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-methylbenzyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.047306
• LogD (pH = 7.4): 2.0473065
• Log P: 2.0473065
• 摩尔折射率: 110.5792 cm^3
• 极化性: 41.853382 Å^3
• 极化表面积: 62.21 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: 2.86
• LOG S: -4.44
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7