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

• ChemBase编号: 638165
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1CCC(=O)NCC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C16H22N2O2/c1-20-15-10-13-4-2-3-12(13)9-14(15)11-18-7-5-16(19)17-6-8-18/h9-10H,2-8,11H2,1H3,(H,17,19)
• InChIKey: FWYZAZKILBVJRO-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]-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.541384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5510421
• LogD (pH = 7.4): 1.1794926
• Log P: 1.7248614
• 摩尔折射率: 79.479 cm^3
• 极化性: 30.535463 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.14
• LOG S: -2.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3