2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase编号: 846470
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c2c(sc1CNC(=O)C(N1CCOCC1)c1cnccc1)CCCC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N4O2S/c24-19(21-13-17-22-15-5-1-2-6-16(15)26-17)18(14-4-3-7-20-12-14)23-8-10-25-11-9-23/h3-4,7,12,18H,1-2,5-6,8-11,13H2,(H,21,24)
• InChIKey: AMXXIRHZYKYPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(morpholin-4-yl)-2-(pyridin-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• 别名: 2-(4-morpholinyl)-2-(3-pyridinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.782859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4565123
• LogD (pH = 7.4): 1.4996079
• Log P: 1.5001847
• 摩尔折射率: 100.2116 cm^3
• 极化性: 38.879696 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.61
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5