1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one

• ChemBase编号: 769935
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: o1c(nnc1SCCC(=O)N1C[C@@H](N(C)C)CCCC1)c1ccncc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCSc1nnc(o1)c1ccncc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-22(2)15-5-3-4-11-23(13-15)16(24)8-12-26-18-21-20-17(25-18)14-6-9-19-10-7-14/h6-7,9-10,15H,3-5,8,11-13H2,1-2H3/t15-/m0/s1
• InChIKey: OWJWESDWLCBRPB-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propan-1-one
• 别名: (3S)-N,N-dimethyl-1-{3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]propanoyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9463845
• LogD (pH = 7.4): -0.35236084
• Log P: 1.2546558
• 摩尔折射率: 114.4406 cm^3
• 极化性: 40.178623 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 2.33
• LOG S: -3.93
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6