2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 390623
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(C(=O)N2C(CC(=O)NCc3cnccc3)COCC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCOCC1CC(=O)NCc1cccnc1)C
• InChI: InChI=1S/C19H23N3O4S/c1-13-8-16(25-2)18(27-13)19(24)22-6-7-26-12-15(22)9-17(23)21-11-14-4-3-5-20-10-14/h3-5,8,10,15H,6-7,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: HZZPBWGXESUPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-{4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-3-morpholinyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.927739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0795667
• LogD (pH = 7.4): 1.1510922
• Log P: 1.1521059
• 摩尔折射率: 102.0425 cm^3
• 极化性: 38.936394 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.19
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6