(3S)-3-{[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}azepan-2-one

• ChemBase编号: 755132
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1c(onc1C)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C14H17N5O2/c1-9-17-14(21-19-9)10-5-6-12(16-8-10)18-11-4-2-3-7-15-13(11)20/h5-6,8,11H,2-4,7H2,1H3,(H,15,20)(H,16,18)/t11-/m0/s1
• InChIKey: KDMKTVJULSXYNY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}azepan-2-one
• 别名: (3S)-3-{[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 13.462885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1464528
• LogD (pH = 7.4): 1.242694
• Log P: 1.2440779
• 摩尔折射率: 89.4413 cm^3
• 极化性: 29.284214 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.38
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 3