2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 511459
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)CC2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccoc1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c24-20(14-17-7-6-16-4-1-2-5-19(16)17)22-9-3-10-23(12-11-22)21(25)18-8-13-26-15-18/h1-2,4-5,8,13,15,17H,3,6-7,9-12,14H2
• InChIKey: FEGOMEZLDNEXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(3-furoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1610801
• LogD (pH = 7.4): 2.1610806
• Log P: 2.1610806
• 摩尔折射率: 99.7404 cm^3
• 极化性: 37.71723 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3