N-(pyridin-4-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]morpholine-2-carboxamide

• ChemBase编号: 849968
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCCc2sccc2)CC(C(=O)NCc2ccncc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)C(=O)NCc1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C19H23N3O3S/c23-18(5-1-3-16-4-2-12-26-16)22-10-11-25-17(14-22)19(24)21-13-15-6-8-20-9-7-15/h2,4,6-9,12,17H,1,3,5,10-11,13-14H2,(H,21,24)
• InChIKey: BAAWCXMRTPHZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-4-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]morpholine-2-carboxamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-4-[4-(thiophen-2-yl)butanoyl]morpholine-2-carboxamide
• 别名: N-(4-pyridinylmethyl)-4-[4-(2-thienyl)butanoyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.811737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3387088
• LogD (pH = 7.4): 1.4467744
• Log P: 1.4483956
• 摩尔折射率: 99.3061 cm^3
• 极化性: 38.501064 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.72
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7