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

• ChemBase编号: 500926
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCN(Cc2nc3c(nc2C)cccc3)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C22H30N4O/c1-15(2)21-14-25(11-10-22(27)26(21)12-17-8-9-17)13-20-16(3)23-18-6-4-5-7-19(18)24-20/h4-7,15,17,21H,8-14H2,1-3H3
• InChIKey: IPKHPJIMUHTGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(3-methylquinoxalin-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(3-methylquinoxalin-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(3-methylquinoxalin-2-yl)methyl]-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): 0.9402597
• LogD (pH = 7.4): 2.4756212
• Log P: 2.7218454
• 摩尔折射率: 105.8494 cm^3
• 极化性: 43.0586 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5