2-(2-methyl-1,3-thiazol-4-yl)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one

• ChemBase编号: 485726
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: N1(C(=O)Cc2nc(sc2)C)N(c2ccccc2)CCCC1C
• Canonical SMILES: CC1CCCN(N1C(=O)Cc1csc(n1)C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-7-6-10-19(16-8-4-3-5-9-16)20(13)17(21)11-15-12-22-14(2)18-15/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
• InChIKey: LGBMKUSCGPNYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(6-methyl-2-phenyl-1,2-diazinan-1-yl)ethanone
• 别名: 3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1-phenylhexahydropyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1651378
• LogD (pH = 7.4): 3.1669044
• Log P: 3.166927
• 摩尔折射率: 98.8073 cm^3
• 极化性: 33.962185 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3