N-methyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}thian-4-amine

• ChemBase编号: 351593
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(CN(C2CCSCC2)C)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C20H27N3OS/c1-22(18-6-12-25-13-7-18)15-17-14-16-4-2-3-5-19(16)21-20(17)23-8-10-24-11-9-23/h2-5,14,18H,6-13,15H2,1H3
• InChIKey: XPJZZTVBOTVNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}thian-4-amine
• 别名: N-methyl-N-[(2-morpholin-4-ylquinolin-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24907309
• LogD (pH = 7.4): 1.8874944
• Log P: 3.4089584
• 摩尔折射率: 106.7917 cm^3
• 极化性: 42.187244 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4