N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

• ChemBase编号: 727972
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCC1c2c(CCO1)cccc2)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c1-12-15(13(2)22-19(24)21-12)7-8-18(23)20-11-17-16-6-4-3-5-14(16)9-10-25-17/h3-6,17H,7-11H2,1-2H3,(H,20,23)(H,21,22,24)
• InChIKey: FYVOXVNTBWZZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.359363
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9638933
• LogD (pH = 7.4): 1.9638995
• Log P: 1.9639001
• 摩尔折射率: 95.0956 cm^3
• 极化性: 36.26083 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.91
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5