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

• ChemBase编号: 523437
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: N1(C(=O)CN(CC(C1)OCC1CC1)C/C=C/c1cc(c(cc1)O)OC)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCC3CC3)CN(C(=O)C2)CCCN2CCCC2=O)ccc1O
• InChI: InChI=1S/C26H37N3O5/c1-33-24-15-20(9-10-23(24)30)5-2-11-27-16-22(34-19-21-7-8-21)17-29(26(32)18-27)14-4-13-28-12-3-6-25(28)31/h2,5,9-10,15,21-22,30H,3-4,6-8,11-14,16-19H2,1H3/b5-2+
• InChIKey: DOUAGFGMYUGYIH-GORDUTHDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.992203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3410922
• LogD (pH = 7.4): 1.2887813
• Log P: 1.3360599
• 摩尔折射率: 131.8013 cm^3
• 极化性: 50.736805 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -2.06
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 10