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

• ChemBase编号: 632204
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O4/c1-21-17(23)14(11-20-18(21)24)9-16(22)19-10-12-6-7-25-15-5-3-2-4-13(15)8-12/h2-5,11-12H,6-10H2,1H3,(H,19,22)(H,20,24)
• InChIKey: GCLUPSDDJLXQFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.5592785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4964638
• LogD (pH = 7.4): 0.49617016
• Log P: 0.49646756
• 摩尔折射率: 91.3802 cm^3
• 极化性: 35.071846 Å^3
• 极化表面积: 87.74 Å^2