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

• ChemBase编号: 443959
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCN(Cc2n(ccn2)C)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)15-11-20(12-16-18-7-9-19(16)3)8-6-17(22)21(15)10-14-4-5-14/h7,9,13-15H,4-6,8,10-12H2,1-3H3
• InChIKey: VNAVCHZRRIYLNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13639092
• LogD (pH = 7.4): 1.2624879
• Log P: 1.3615432
• 摩尔折射率: 87.5662 cm^3
• 极化性: 34.11805 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5