N-[2-(pyridin-4-yl)ethyl]-2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 442271
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: C(=O)(N1C(CC(=O)NCCc2ccncc2)COCC1)c1cscc1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cscc1)NCCc1ccncc1
• InChI: InChI=1S/C18H21N3O3S/c22-17(20-7-3-14-1-5-19-6-2-14)11-16-12-24-9-8-21(16)18(23)15-4-10-25-13-15/h1-2,4-6,10,13,16H,3,7-9,11-12H2,(H,20,22)
• InChIKey: GJBKKANYJSOWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-2-[4-(thiophene-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(4-pyridinyl)ethyl]-2-[4-(3-thienylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.102178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7038431
• LogD (pH = 7.4): 0.818402
• Log P: 0.8201382
• 摩尔折射率: 95.4939 cm^3
• 极化性: 36.47075 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.38
• LOG S: -1.51
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6