{4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]morpholin-2-yl}methanamine

• ChemBase编号: 702115
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C13H21N3O2S/c1-8(2)12-15-9(3)11(19-12)13(17)16-4-5-18-10(6-14)7-16/h8,10H,4-7,14H2,1-3H3
• InChIKey: NBCRPJJHWJPYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]morpholin-2-yl}methanamine
• IUPAC传统名: [4-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)morpholin-2-yl]methanamine
• 别名: ({4-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]morpholin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.311587
• LogD (pH = 7.4): -1.0306374
• Log P: 0.6047103
• 摩尔折射率: 74.8504 cm^3
• 极化性: 28.901747 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.09
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3