4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 431985
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CN(C2Cc3c(C2)cccc3)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-26-18-28(24-13-22-3-1-2-4-23(22)14-24)16-25(32-19-21-5-9-27-10-6-21)17-29(26)15-20-7-11-31-12-8-20/h1-6,9-10,20,24-25H,7-8,11-19H2
• InChIKey: OHJBICQPRJQKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-6-(4-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Log P: 2.1912065
• 摩尔折射率: 124.5296 cm^3
• 极化性: 48.418633 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12701246
• LogD (pH = 7.4): 1.838834

Provided by Chembridge

• Log P: 3.29
• LOG S: -2.18
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0