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

• ChemBase编号: 774176
• 分子式: C18H17N3OS2
• 平均质量: 355.47708
• 单一同位素质量: 355.08130418
• SMILES: n1c(oc(c1CN(Cc1nc2c(s1)cccc2)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H17N3OS2/c1-12-14(20-18(22-12)16-8-5-9-23-16)10-21(2)11-17-19-13-6-3-4-7-15(13)24-17/h3-9H,10-11H2,1-2H3
• InChIKey: BICWLFDBVZUECR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1289847
• LogD (pH = 7.4): 3.852856
• Log P: 3.877351
• 摩尔折射率: 106.9394 cm^3
• 极化性: 38.958992 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.96
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5