1-(azocan-1-yl)-3-[2-methoxy-5-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 373738
• 分子式: C23H35N3O3S
• 平均质量: 433.6073
• 单一同位素质量: 433.239913
• SMILES: n1c(csc1C)CNCc1cc(OCC(CN2CCCCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1csc(n1)C
• InChI: InChI=1S/C23H35N3O3S/c1-18-25-20(17-30-18)14-24-13-19-8-9-22(28-2)23(12-19)29-16-21(27)15-26-10-6-4-3-5-7-11-26/h8-9,12,17,21,24,27H,3-7,10-11,13-16H2,1-2H3
• InChIKey: QOLOXDUYPPFEJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(azocan-1-yl)-3-[2-methoxy-5-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(1-azocanyl)-3-[2-methoxy-5-({[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2904627
• LogD (pH = 7.4): 0.65615517
• Log P: 2.9318676
• 摩尔折射率: 121.2975 cm^3
• 极化性: 47.688892 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.46
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9