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

• ChemBase编号: 694138
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C17H20ClN3O4/c1-2-5-21-16(23)13(19-17(21)24)9-15(22)20-6-7-25-14-4-3-12(18)8-11(14)10-20/h3-4,8,13H,2,5-7,9-10H2,1H3,(H,19,24)
• InChIKey: MRYVPMIMSJIXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2194672
• LogD (pH = 7.4): 1.2192923
• Log P: 1.2194694
• 摩尔折射率: 91.2719 cm^3
• 极化性: 35.402943 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4