6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 526902
• 分子式: C28H38N2O6
• 平均质量: 498.61112
• 单一同位素质量: 498.27298695
• SMILES: N1(C(=O)CN(Cc2cc(c(c(c2)OC)OC)OC)CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: COc1cc(CN2CC(OCc3ccccc3)CN(C(=O)C2)CC2CCOCC2)cc(c1OC)OC
• InChI: InChI=1S/C28H38N2O6/c1-32-25-13-23(14-26(33-2)28(25)34-3)15-29-17-24(36-20-22-7-5-4-6-8-22)18-30(27(31)19-29)16-21-9-11-35-12-10-21/h4-8,13-14,21,24H,9-12,15-20H2,1-3H3
• InChIKey: XNHGTBUNOHTHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-(oxan-4-ylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-4-(3,4,5-trimethoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7862985
• LogD (pH = 7.4): 2.5221798
• Log P: 2.5475483
• 摩尔折射率: 138.3413 cm^3
• 极化性: 54.08096 Å^3
• 极化表面积: 69.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.0
• 极化表面积: 69.7 Å^2
• 可自由旋转的化学键: 7