3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide

• ChemBase编号: 835008
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: C(=O)(CC(c1cc2c(OCO2)cc1)c1ccccc1)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccc2c(c1)OCO2)c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C22H21N3O3/c1-25(13-18-9-10-23-14-24-18)22(26)12-19(16-5-3-2-4-6-16)17-7-8-20-21(11-17)28-15-27-20/h2-11,14,19H,12-13,15H2,1H3
• InChIKey: LWARESKFXPIEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(pyrimidin-4-ylmethyl)propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenyl-N-(4-pyrimidinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6224406
• LogD (pH = 7.4): 2.6224632
• Log P: 2.6224635
• 摩尔折射率: 104.7474 cm^3
• 极化性: 40.599594 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.88
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6