N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

• ChemBase编号: 509415
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNC1c2nc(sc2CCC1)C
• Canonical SMILES: Cc1nc2c(s1)CCCC2NCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H21N5OS/c1-10-7-8-13(22(10)3)17-21-20-15(23-17)9-18-12-5-4-6-14-16(12)19-11(2)24-14/h7-8,12,18H,4-6,9H2,1-3H3
• InChIKey: JAYVHCJSXPAFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• IUPAC传统名: N-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3511205
• LogD (pH = 7.4): 1.8818339
• Log P: 1.8953178
• 摩尔折射率: 105.2774 cm^3
• 极化性: 36.011078 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.34
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4