1,3-dimethyl-2,6-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 622839
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCC2CCOc3c(C2)cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C18H21N3O4/c1-20-14(10-16(22)21(2)18(20)24)17(23)19-11-12-7-8-25-15-6-4-3-5-13(15)9-12/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,23)
• InChIKey: MNYZMNFIOLXSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.029181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8278925
• LogD (pH = 7.4): 0.8278927
• Log P: 0.8278927
• 摩尔折射率: 92.9587 cm^3
• 极化性: 35.071846 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 3