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

• ChemBase编号: 847839
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nc(on1)CN1CC(N(CC2CC2)CCC1)C(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C17H29N5O2/c1-12(2)14-10-21(7-4-8-22(14)9-13-5-6-13)11-15-19-16(20-24-15)17(23)18-3/h12-14H,4-11H2,1-3H3,(H,18,23)
• InChIKey: LROAKFCUZOVILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.637277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0586202
• LogD (pH = 7.4): -1.1019325
• Log P: 1.5421087
• 摩尔折射率: 94.4517 cm^3
• 极化性: 35.683147 Å^3
• 极化表面积: 74.5 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: 1.76
• LOG S: -3.15
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6