4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 824406
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)CN(CC(C1)O)C/C=C/c1ccc(N(C)C)cc1)CCCN1C(=O)CCC1
• Canonical SMILES: OC1CN(C/C=C/c2ccc(cc2)N(C)C)CC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C23H34N4O3/c1-24(2)20-10-8-19(9-11-20)6-3-12-25-16-21(28)17-27(23(30)18-25)15-5-14-26-13-4-7-22(26)29/h3,6,8-11,21,28H,4-5,7,12-18H2,1-2H3/b6-3+
• InChIKey: YADVDMSAQZAPRH-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 4-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-6-hydroxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7246565
• LogD (pH = 7.4): 0.41330215
• Log P: 0.4816366
• 摩尔折射率: 121.0926 cm^3
• 极化性: 45.71197 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -1.52
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7