(1,3-benzothiazol-2-ylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 669691
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C)c1cocc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cocc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-12-15(20-18(23-12)13-7-8-22-11-13)9-21(2)10-17-19-14-5-3-4-6-16(14)24-17/h3-8,11H,9-10H2,1-2H3
• InChIKey: NCFZIUPYNUBIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)({[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (1,3-benzothiazol-2-ylmethyl){[2-(3-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4825792
• LogD (pH = 7.4): 3.2153115
• Log P: 3.2404485
• 摩尔折射率: 102.5629 cm^3
• 极化性: 37.158863 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.88
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 5