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

• ChemBase编号: 677124
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C21H23N5O3/c1-28-16-8-5-14(6-9-16)12-19-25-21(29-26-19)15-7-10-18(23-13-15)24-17-4-2-3-11-22-20(17)27/h5-10,13,17H,2-4,11-12H2,1H3,(H,22,27)(H,23,24)/t17-/m0/s1
• InChIKey: HQSKNWNAMXILIG-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.457941
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7565796
• LogD (pH = 7.4): 2.8527286
• Log P: 2.8541112
• 摩尔折射率: 120.6264 cm^3
• 极化性: 41.371006 Å^3
• 极化表面积: 102.17 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: 2
• Log P: 2.71
• LOG S: -3.9
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5