3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide

• ChemBase编号: 530147
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C)O
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H25N3O4/c1-12-17(13(2)23-20(25)22-12)6-7-19(24)21-10-14-8-15-4-5-16(26-3)9-18(15)27-11-14/h4-5,9,14H,6-8,10-11H2,1-3H3,(H,21,24)(H,22,23,25)
• InChIKey: BXIHKUAHZGGRSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.357504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8175285
• LogD (pH = 7.4): 1.8175348
• Log P: 1.8175354
• 摩尔折射率: 101.3949 cm^3
• 极化性: 38.859627 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.35
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6