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

• ChemBase编号: 456993
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CCN(C(=O)Cc2cn(cc2)C)CC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCN(C(=O)CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-24-10-8-19(16-24)15-23(28)25-11-9-22(27)26(13-12-25)17-18-6-7-20-4-2-3-5-21(20)14-18/h2-8,10,14,16H,9,11-13,15,17H2,1H3
• InChIKey: YENDAQICBPRINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(1-methylpyrrol-3-yl)acetyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-(2-naphthylmethyl)-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): 2.4527943
• LogD (pH = 7.4): 2.4527943
• Log P: 2.4527943
• 摩尔折射率: 110.1301 cm^3
• 极化性: 43.32689 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: 2.71
• LOG S: -3.38
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4