1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 415629
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(CCN(Cc2c(cc3c(c2)CCC3)OC)CC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCC(=O)N(CC1)C
• InChI: InChI=1S/C17H24N2O2/c1-18-8-9-19(7-6-17(18)20)12-15-10-13-4-3-5-14(13)11-16(15)21-2/h10-11H,3-9,12H2,1-2H3
• InChIKey: JIJMITMOPIWGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,4-diazepan-5-one
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.511561
• LogD (pH = 7.4): 1.2517651
• Log P: 1.9485375
• 摩尔折射率: 84.3757 cm^3
• 极化性: 32.377266 Å^3
• 极化表面积: 32.78 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: 2.19
• LOG S: -3.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3