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

• ChemBase编号: 691563
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O4/c22-16(5-8-21-9-6-17(23)20-18(21)24)19-12-13-7-10-25-15-4-2-1-3-14(15)11-13/h1-4,6,9,13H,5,7-8,10-12H2,(H,19,22)(H,20,23,24)
• InChIKey: IPQZZENHBKINGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6915627
• LogD (pH = 7.4): 0.6897249
• Log P: 0.69158626
• 摩尔折射率: 91.5407 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 5