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

• ChemBase编号: 853749
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H21N3O4/c26-21(24-13-19-17-9-5-4-6-15(17)10-11-28-19)18-12-23-20(25-22(18)27)14-29-16-7-2-1-3-8-16/h1-9,12,19H,10-11,13-14H2,(H,24,26)(H,23,25,27)
• InChIKey: KZLSSERGVZCLDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.569996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7524154
• LogD (pH = 7.4): 3.7521343
• Log P: 3.752419
• 摩尔折射率: 108.2142 cm^3
• 极化性: 40.947807 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: 2.93
• LOG S: -4.56
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6