methyl 2-(3-methylphenyl)-2-[(thian-4-yl)amino]acetate

• ChemBase编号: 856901
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: C(C(=O)OC)(c1cc(ccc1)C)NC1CCSCC1
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC1CCSCC1
• InChI: InChI=1S/C15H21NO2S/c1-11-4-3-5-12(10-11)14(15(17)18-2)16-13-6-8-19-9-7-13/h3-5,10,13-14,16H,6-9H2,1-2H3
• InChIKey: CYWXANUFSJHAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylphenyl)-2-[(thian-4-yl)amino]acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-(thian-4-ylamino)acetate
• 别名: methyl (3-methylphenyl)(tetrahydro-2H-thiopyran-4-ylamino)acetate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9686036
• LogD (pH = 7.4): 2.7078586
• Log P: 2.73351
• 摩尔折射率: 79.3993 cm^3
• 极化性: 31.44412 Å^3
• 极化表面积: 38.33 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.35
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5