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

• ChemBase编号: 355177
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(CN(C(=O)CCCn2c(ncc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)18-14-23(11-8-20(26)24(18)13-17-6-7-17)19(25)5-4-10-22-12-9-21-16(22)3/h9,12,15,17-18H,4-8,10-11,13-14H2,1-3H3
• InChIKey: SWVJTZVNGSUJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(2-methylimidazol-1-yl)butanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): 0.10120119
• LogD (pH = 7.4): 0.8690446
• Log P: 1.1141115
• 摩尔折射率: 101.2918 cm^3
• 极化性: 39.338085 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7