3-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 654088
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(no1)CN1CC(N(C(=O)CC1)CC1CC1)C(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H27N5O3/c1-11(2)13-9-21(7-6-15(23)22(13)8-12-4-5-12)10-14-19-17(25-20-14)16(24)18-3/h11-13H,4-10H2,1-3H3,(H,18,24)
• InChIKey: KCSRDQFLRFTTDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6908579
• LogD (pH = 7.4): 0.8597415
• Log P: 0.86240655
• 摩尔折射率: 93.9668 cm^3
• 极化性: 35.419346 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.91
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6