4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 399280
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(CN(C(=O)Cc2c(C)cccc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C21H30N2O2/c1-15(2)19-14-22(11-10-20(24)23(19)13-17-8-9-17)21(25)12-18-7-5-4-6-16(18)3/h4-7,15,17,19H,8-14H2,1-3H3
• InChIKey: AIKFWKLRTHWVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-methylphenyl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Log P: 3.033353
• 摩尔折射率: 99.8094 cm^3
• 极化性: 38.83188 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0333526
• LogD (pH = 7.4): 3.033353

Provided by Chembridge

• Log P: 3.46
• LOG S: -4.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0