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

• ChemBase编号: 840397
• 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)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H33N3O3/c30-26-18-28(24-13-21-5-1-2-6-22(21)14-24)16-25(32-19-23-7-3-4-10-27-23)17-29(26)15-20-8-11-31-12-9-20/h1-7,10,20,24-25H,8-9,11-19H2
• InChIKey: PORQEKLWYSNXIV-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-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-6-(2-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37047875
• LogD (pH = 7.4): 1.9702911
• Log P: 2.2726781
• 摩尔折射率: 124.0074 cm^3
• 极化性: 48.42009 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.59
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6