methyl(quinolin-4-ylmethyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 659607
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(nnn(c1)CCN(Cc1c2c(ncc1)cccc2)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H24N6OS/c1-24(14-16-6-7-21-18-5-3-2-4-17(16)18)8-9-26-15-19(22-23-26)20(27)25-10-12-28-13-11-25/h2-7,15H,8-14H2,1H3
• InChIKey: SYTDWGARBUCMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(quinolin-4-ylmethyl){2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: methyl(quinolin-4-ylmethyl){2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: N-methyl-N-(4-quinolinylmethyl)-2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9555527
• LogD (pH = 7.4): 0.78651226
• Log P: 1.9660039
• 摩尔折射率: 123.7313 cm^3
• 极化性: 43.818253 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.83
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6