1-(cyclopropylmethyl)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 649456
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)nonc1C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1nonc1C)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)14-10-20(16(21)15-12(3)17-22-18-15)8-4-7-19(14)9-13-5-6-13/h11,13-14H,4-10H2,1-3H3
• InChIKey: RVEMRLXSRYEDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8463187
• LogD (pH = 7.4): -0.26680928
• Log P: 1.3690308
• 摩尔折射率: 85.7918 cm^3
• 极化性: 32.246105 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4