6-methoxy-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3-benzothiazol-2-amine

• ChemBase编号: 839851
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCc1scc(c1)CN1CCCC1
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H21N3OS2/c1-22-14-4-5-16-17(9-14)24-18(20-16)19-10-15-8-13(12-23-15)11-21-6-2-3-7-21/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: VGCDCTGHYGLEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3-benzothiazol-2-amine
• IUPAC传统名: 6-methoxy-N-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3-benzothiazol-2-amine
• 别名: 6-methoxy-N-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.218403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0050868
• LogD (pH = 7.4): 2.6853364
• Log P: 4.0973773
• 摩尔折射率: 100.8452 cm^3
• 极化性: 39.34497 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.65
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6