1-cyclohexyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 649505
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)C/C=C/c1cc(c(cc1)O)OC)C1CCCCC1
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3ccncc3)CN(C(=O)C2)C2CCCCC2)ccc1O
• InChI: InChI=1S/C27H35N3O4/c1-33-26-16-21(9-10-25(26)31)6-5-15-29-17-24(34-20-22-11-13-28-14-12-22)18-30(27(32)19-29)23-7-3-2-4-8-23/h5-6,9-14,16,23-24,31H,2-4,7-8,15,17-20H2,1H3/b6-5+
• InChIKey: RLLRMVPDZXCMDG-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.992202
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.267038
• LogD (pH = 7.4): 3.2819445
• Log P: 3.3290524
• 摩尔折射率: 133.2782 cm^3
• 极化性: 51.56593 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 4.57
• LOG S: -3.99
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7