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

• ChemBase编号: 756831
• 分子式: C16H18ClN3O4
• 平均质量: 351.78482
• 单一同位素质量: 351.09858375
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H18ClN3O4/c1-16(2)14(22)20(15(23)18-16)9-13(21)19-5-6-24-12-4-3-11(17)7-10(12)8-19/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,23)
• InChIKey: ORMPSZKWZRMKQM-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]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[2-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.627357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8926969
• LogD (pH = 7.4): 0.89244586
• Log P: 0.89270014
• 摩尔折射率: 86.7618 cm^3
• 极化性: 33.577694 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: 1.63
• LOG S: -3.16
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2