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

• ChemBase编号: 452842
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CCN(C(=O)CC2c3c(CC2)cccc3)CCC1)c1occc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H24N2O3/c24-20(15-17-9-8-16-5-1-2-6-18(16)17)22-10-4-11-23(13-12-22)21(25)19-7-3-14-26-19/h1-3,5-7,14,17H,4,8-13,15H2
• InChIKey: XRTFGAQHZQKXBI-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-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1H-inden-1-ylacetyl)-4-(2-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): 2.0810814
• LogD (pH = 7.4): 2.0810816
• Log P: 2.0810816
• 摩尔折射率: 99.6179 cm^3
• 极化性: 37.72065 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: 2.79
• LOG S: -4.15
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3