methyl[3-(5-methylfuran-2-yl)butyl]{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine

• ChemBase编号: 473731
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c1(nnn(c1)CCN(CCC(c1oc(cc1)C)C)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(CCn1nnc(c1)C(=O)N1CCSCC1)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C19H29N5O2S/c1-15(18-5-4-16(2)26-18)6-7-22(3)8-9-24-14-17(20-21-24)19(25)23-10-12-27-13-11-23/h4-5,14-15H,6-13H2,1-3H3
• InChIKey: DAKUKTJOMCVYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(5-methylfuran-2-yl)butyl]{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}amine
• IUPAC传统名: methyl[3-(5-methylfuran-2-yl)butyl]{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}amine
• 别名: N-methyl-3-(5-methyl-2-furyl)-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1846366
• LogD (pH = 7.4): 0.41411674
• Log P: 2.0104525
• 摩尔折射率: 121.3322 cm^3
• 极化性: 41.31114 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.83
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8