6-methyl-4-(pyridin-3-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 749539
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H20N4O3/c1-13-17(18(23-20(26)22-13)14-6-4-8-21-11-14)19(25)24-9-10-27-16-7-3-2-5-15(16)12-24/h2-8,11,18H,9-10,12H2,1H3,(H2,22,23,26)
• InChIKey: WEZSMQVIKMEEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(pyridin-3-yl)-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4-methyl-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-6-methyl-4-pyridin-3-yl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.59558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25838482
• LogD (pH = 7.4): 0.32139692
• Log P: 0.322281
• 摩尔折射率: 100.4817 cm^3
• 极化性: 38.13462 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.7
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2