N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}thian-4-amine

• ChemBase编号: 862996
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: c1(Oc2c(cccc2C)C)c(CNC2CCSCC2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC1CCSCC1)C
• InChI: InChI=1S/C19H24N2OS/c1-14-5-3-6-15(2)18(14)22-19-16(7-4-10-20-19)13-21-17-8-11-23-12-9-17/h3-7,10,17,21H,8-9,11-13H2,1-2H3
• InChIKey: KHYKGOFMHPXWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}thian-4-amine
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}thian-4-amine
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1943457
• LogD (pH = 7.4): 2.561024
• Log P: 4.28817
• 摩尔折射率: 98.2389 cm^3
• 极化性: 38.217422 Å^3
• 极化表面积: 34.15 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: 3.79
• LOG S: -4.41
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5