N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 642269
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: n1nc(sc1CCNC(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H21N5O2S/c1-12-19-20-14(24-12)4-6-18-16(22)15(13-3-2-5-17-11-13)21-7-9-23-10-8-21/h2-3,5,11,15H,4,6-10H2,1H3,(H,18,22)
• InChIKey: LQCKBZVSQPIEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.49737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5783379
• LogD (pH = 7.4): -0.48344156
• Log P: -0.48209414
• 摩尔折射率: 92.478 cm^3
• 极化性: 35.175953 Å^3
• 极化表面积: 80.24 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: 1
• Log P: -0.64
• LOG S: -1.2
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6