4-(1,3-benzothiazol-2-yl)-2-({[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)phenol

• ChemBase编号: 754649
• 分子式: C25H25N3OS
• 平均质量: 415.5505
• 单一同位素质量: 415.17183344
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)O)CNCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: Oc1ccc(cc1CNCc1ccc2c(c1)CCCN2C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H25N3OS/c1-28-12-4-5-18-13-17(8-10-22(18)28)15-26-16-20-14-19(9-11-23(20)29)25-27-21-6-2-3-7-24(21)30-25/h2-3,6-11,13-14,26,29H,4-5,12,15-16H2,1H3
• InChIKey: JUYSNKIZLXXETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzothiazol-2-yl)-2-({[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(1,3-benzothiazol-2-yl)-2-({[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino}methyl)phenol
• 别名: 4-(1,3-benzothiazol-2-yl)-2-({[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.388213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8758974
• LogD (pH = 7.4): 4.3400083
• Log P: 4.59858
• 摩尔折射率: 134.411 cm^3
• 极化性: 49.05997 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 5.07
• LOG S: -6.25
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5