4-(cyclopropylmethyl)-1-(2,3-dimethylquinoxaline-6-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 759161
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(CN(C(=O)c2cc3nc(c(nc3cc2)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C23H30N4O2/c1-14(2)21-13-26(10-9-22(28)27(21)12-17-5-6-17)23(29)18-7-8-19-20(11-18)25-16(4)15(3)24-19/h7-8,11,14,17,21H,5-6,9-10,12-13H2,1-4H3
• InChIKey: FUVVEEDKXZMZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(2,3-dimethylquinoxaline-6-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(2,3-dimethylquinoxaline-6-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.128263
• LogD (pH = 7.4): 2.1283383
• Log P: 2.1283393
• 摩尔折射率: 111.2922 cm^3
• 极化性: 44.26436 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.83
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4