4-methyl-5-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 743649
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2CC(Cc3c4c(ccc3)cccc4)OCC2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCOC(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C20H21N3O2S/c1-13-18(26-20(21)22-13)19(24)23-9-10-25-16(12-23)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-8,16H,9-12H2,1H3,(H2,21,22)
• InChIKey: XVRCVUXNCVSAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-methyl-5-[2-(naphthalen-1-ylmethyl)morpholine-4-carbonyl]-1,3-thiazol-2-amine
• 别名: 4-methyl-5-{[2-(1-naphthylmethyl)-4-morpholinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.821051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8907151
• LogD (pH = 7.4): 2.893013
• Log P: 2.8930423
• 摩尔折射率: 103.25 cm^3
• 极化性: 40.10402 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.02
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3