6-(benzyloxy)-4-[(1-methyl-1H-indol-3-yl)methyl]-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 525214
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(=O)N(CC(C1)OCc1ccccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C28H35N3O3/c1-29-16-24(26-9-5-6-10-27(26)29)17-30-18-25(34-21-23-7-3-2-4-8-23)19-31(28(32)20-30)15-22-11-13-33-14-12-22/h2-10,16,22,25H,11-15,17-21H2,1H3
• InChIKey: VKYPSKWGSNVERF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4029878
• LogD (pH = 7.4): 3.017941
• Log P: 3.343
• 摩尔折射率: 134.9349 cm^3
• 极化性: 53.502583 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.14
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7