2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 419692
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: n1c(CC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccncc2)csc1C
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)Cc1csc(n1)C)Cc1ccncc1)C
• InChI: InChI=1S/C23H27N3O2S/c1-17(2)15-28-22-6-4-19(5-7-22)13-26(14-20-8-10-24-11-9-20)23(27)12-21-16-29-18(3)25-21/h4-11,16-17H,12-15H2,1-3H3
• InChIKey: KBRZNSWUGOHIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(4-isobutoxybenzyl)-2-(2-methyl-1,3-thiazol-4-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6260595
• LogD (pH = 7.4): 3.7353804
• Log P: 3.7370172
• 摩尔折射率: 115.534 cm^3
• 极化性: 44.75828 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.1
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8