3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 779829
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCC1Cc2c(OCC1)cccc2)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c1-13-17(14(2)23-20(25)22-13)7-8-19(24)21-12-15-9-10-26-18-6-4-3-5-16(18)11-15/h3-6,15H,7-12H2,1-2H3,(H,21,24)(H,22,23,25)
• InChIKey: HLPKEZAORPZHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.360308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3782117
• LogD (pH = 7.4): 2.378218
• Log P: 2.3782187
• 摩尔折射率: 99.6315 cm^3
• 极化性: 38.16506 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: 0.78
• LOG S: -2.46
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5