2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 339422
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O4/c1-12-10-21(18(24)20-17(12)23)11-16(22)19-9-13-6-7-25-15-5-3-2-4-14(15)8-13/h2-5,10,13H,6-9,11H2,1H3,(H,19,22)(H,20,23,24)
• InChIKey: QFKPNPLMUDJRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8501105
• LogD (pH = 7.4): 0.8490504
• Log P: 0.850124
• 摩尔折射率: 91.1984 cm^3
• 极化性: 35.071846 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.73
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4