N-methyl-2-[4-(3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)morpholin-3-yl]acetamide

• ChemBase编号: 442061
• 分子式: C17H21N5O4S
• 平均质量: 391.44474
• 单一同位素质量: 391.13142518
• SMILES: o1c(nnc1SCCC(=O)N1C(CC(=O)NC)COCC1)c1ccncc1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C17H21N5O4S/c1-18-14(23)10-13-11-25-8-7-22(13)15(24)4-9-27-17-21-20-16(26-17)12-2-5-19-6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,18,23)
• InChIKey: HQAONGJKJVIZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-methyl-2-[4-(3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoyl)morpholin-3-yl]acetamide
• 别名: N-methyl-2-[4-(3-{[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]thio}propanoyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.100553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7015043
• LogD (pH = 7.4): -0.70113057
• Log P: -0.7011258
• 摩尔折射率: 110.8569 cm^3
• 极化性: 38.7911 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.42
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7