6-(benzyloxy)-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 533766
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)C/C=C/c1cc(c(cc1)O)OC)CC1CCOCC1
• Canonical SMILES: COc1cc(/C=C/CN2CC(OCc3ccccc3)CN(C(=O)C2)CC2CCOCC2)ccc1O
• InChI: InChI=1S/C28H36N2O5/c1-33-27-16-22(9-10-26(27)31)8-5-13-29-18-25(35-21-24-6-3-2-4-7-24)19-30(28(32)20-29)17-23-11-14-34-15-12-23/h2-10,16,23,25,31H,11-15,17-21H2,1H3/b8-5+
• InChIKey: QDRQQLMLYBTVCG-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.9922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1836367
• LogD (pH = 7.4): 3.123006
• Log P: 3.1692412
• 摩尔折射率: 137.7144 cm^3
• 极化性: 53.158142 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.38
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8