1-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 332889
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H16ClN3O4/c1-10-7-20(16(23)18-15(10)22)9-14(21)19-4-5-24-13-3-2-12(17)6-11(13)8-19/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,22,23)
• InChIKey: NOILBRLDTFIKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethyl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.751405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8816259
• LogD (pH = 7.4): 0.8797426
• Log P: 0.88165
• 摩尔折射率: 86.8349 cm^3
• 极化性: 33.32762 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2