1-{1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one

• ChemBase编号: 594950
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(C(=O)N2CCN(c3c(C)cccc3)CCC2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H27N3O2/c1-15-7-3-4-8-17(15)20-10-6-11-21(14-13-20)19(24)16(2)22-12-5-9-18(22)23/h3-4,7-8,16H,5-6,9-14H2,1-2H3
• InChIKey: XTLIEGZBNMXJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl}pyrrolidin-2-one
• 别名: 1-{1-methyl-2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5159322
• LogD (pH = 7.4): 1.6409925
• Log P: 1.6428448
• 摩尔折射率: 95.8039 cm^3
• 极化性: 36.291843 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3