1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 839579
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CCN(C(=O)Cc2cn(cc2)C)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CCC1=O)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-16-4-3-5-17(12-16)15-23-11-10-22(9-7-19(23)24)20(25)13-18-6-8-21(2)14-18/h3-6,8,12,14H,7,9-11,13,15H2,1-2H3
• InChIKey: UPPNAUKMLFFQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-1-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(3-methylbenzyl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9767389
• LogD (pH = 7.4): 1.9767389
• Log P: 1.9767389
• 摩尔折射率: 98.7211 cm^3
• 极化性: 37.569187 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.64
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4