4-[2-(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 512557
• 分子式: C21H28ClN3O4
• 平均质量: 421.91772
• 单一同位素质量: 421.17683407
• SMILES: N1(C(=O)Cc2cc(Cl)ccc2)CC(=O)N(CC(C1)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COC1CN(CCCN2CCCC2=O)C(=O)CN(C1)C(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClN3O4/c1-29-18-13-24(10-4-9-23-8-3-7-19(23)26)21(28)15-25(14-18)20(27)12-16-5-2-6-17(22)11-16/h2,5-6,11,18H,3-4,7-10,12-15H2,1H3
• InChIKey: IYSGCOPAVCIRJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[2-(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 4-[(3-chlorophenyl)acetyl]-6-methoxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.44785
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34760922
• LogD (pH = 7.4): 0.3476093
• Log P: 0.3476093
• 摩尔折射率: 110.2819 cm^3
• 极化性: 42.7414 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -1.09
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6