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

• ChemBase编号: 462217
• 分子式: C18H22N6OS2
• 平均质量: 402.53688
• 单一同位素质量: 402.12965135
• SMILES: c1(nnn(c1)CCN(Cc1nc2c(s1)cccc2)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(Cc1nc2c(s1)cccc2)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H22N6OS2/c1-22(13-17-19-14-4-2-3-5-16(14)27-17)6-7-24-12-15(20-21-24)18(25)23-8-10-26-11-9-23/h2-5,12H,6-11,13H2,1H3
• InChIKey: XYIYNIYVVCWQPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45009422
• LogD (pH = 7.4): 1.8567504
• Log P: 2.0217416
• 摩尔折射率: 120.2077 cm^3
• 极化性: 42.51181 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: 1.44
• LOG S: -3.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6