N-[(3-chloro-4-methoxyphenyl)methyl]-N-methylthian-4-amine

• ChemBase编号: 346884
• 分子式: C14H20ClNOS
• 平均质量: 285.8327
• 单一同位素质量: 285.09541295
• SMILES: N(Cc1cc(c(cc1)OC)Cl)(C1CCSCC1)C
• Canonical SMILES: COc1ccc(cc1Cl)CN(C1CCSCC1)C
• InChI: InChI=1S/C14H20ClNOS/c1-16(12-5-7-18-8-6-12)10-11-3-4-14(17-2)13(15)9-11/h3-4,9,12H,5-8,10H2,1-2H3
• InChIKey: JSYZUQJHNPHQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-4-methoxyphenyl)methyl]-N-methylthian-4-amine
• IUPAC传统名: N-[(3-chloro-4-methoxyphenyl)methyl]-N-methylthian-4-amine
• 别名: (3-chloro-4-methoxybenzyl)methyl(tetrahydro-2H-thiopyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.09679956
• LogD (pH = 7.4): 1.358329
• Log P: 3.2136762
• 摩尔折射率: 80.3218 cm^3
• 极化性: 31.473158 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -3.29
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4