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

• ChemBase编号: 510298
• 分子式: C15H16ClN3O4
• 平均质量: 337.75824
• 单一同位素质量: 337.08293369
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C15H16ClN3O4/c16-11-1-2-12-10(7-11)8-18(5-6-23-12)14(21)9-19-13(20)3-4-17-15(19)22/h1-2,7H,3-6,8-9H2,(H,17,22)
• InChIKey: VONXMSCCRHFJHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.518943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12818271
• LogD (pH = 7.4): 0.12817948
• Log P: 0.12818274
• 摩尔折射率: 82.254 cm^3
• 极化性: 31.754425 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: -0.2
• LOG S: -2.8
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2