2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 845739
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)COc1c(cc(c2nc3c(s2)cccc3)cc1)CN(C)C
• Canonical SMILES: O=C(NCc1c(C)nn(c1C)C)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H29N5O2S/c1-16-20(17(2)30(5)28-16)13-26-24(31)15-32-22-11-10-18(12-19(22)14-29(3)4)25-27-21-8-6-7-9-23(21)33-25/h6-12H,13-15H2,1-5H3,(H,26,31)
• InChIKey: JYXXZLMHIZXIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.018749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7943928
• LogD (pH = 7.4): 2.5644536
• Log P: 3.299949
• 摩尔折射率: 153.2969 cm^3
• 极化性: 52.03964 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7