N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 655843
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(C(=O)NC2Cc3c(OC2)cccc3)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H19N3O4/c25-20(23-15-10-14-6-4-5-9-18(14)28-12-15)17-11-22-19(24-21(17)26)13-27-16-7-2-1-3-8-16/h1-9,11,15H,10,12-13H2,(H,23,25)(H,22,24,26)
• InChIKey: ZGBOYSGVCRTYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.570521
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7442837
• LogD (pH = 7.4): 3.7440028
• Log P: 3.7442875
• 摩尔折射率: 103.1103 cm^3
• 极化性: 39.176117 Å^3
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 5