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

• ChemBase编号: 339761
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: n1c(CC(=O)N(Cc2cc(OCC3COCC3)ccc2)Cc2ncccc2)csc1C
• Canonical SMILES: O=C(N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1)Cc1csc(n1)C
• InChI: InChI=1S/C24H27N3O3S/c1-18-26-22(17-31-18)12-24(28)27(14-21-6-2-3-9-25-21)13-19-5-4-7-23(11-19)30-16-20-8-10-29-15-20/h2-7,9,11,17,20H,8,10,12-16H2,1H3
• InChIKey: WQZJSLXCFLHBBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5739315
• LogD (pH = 7.4): 2.5927162
• Log P: 2.5929608
• 摩尔折射率: 119.8613 cm^3
• 极化性: 46.574375 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -4.77
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9