N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 612644
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: c1(C(=O)N(Cc2cc(OCC3CC=CCC3)ccc2)Cc2ncccc2)scnc1
• Canonical SMILES: O=C(c1cncs1)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C24H25N3O2S/c28-24(23-14-25-18-30-23)27(16-21-10-4-5-12-26-21)15-20-9-6-11-22(13-20)29-17-19-7-2-1-3-8-19/h1-2,4-6,9-14,18-19H,3,7-8,15-17H2
• InChIKey: NFTCPXLWVNJSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-(cyclohex-3-en-1-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[3-(3-cyclohexen-1-ylmethoxy)benzyl]-N-(2-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.952243
• LogD (pH = 7.4): 3.9696794
• Log P: 3.9699066
• 摩尔折射率: 119.7932 cm^3
• 极化性: 45.516964 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.35
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8