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

• ChemBase编号: 375143
• 分子式: C26H28N2O2S
• 平均质量: 432.57772
• 单一同位素质量: 432.18714915
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCC2CC=CCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCC=CC1
• InChI: InChI=1S/C26H28N2O2S/c1-20-13-15-31-25(20)26(29)28(18-23-11-5-6-14-27-23)17-22-10-7-12-24(16-22)30-19-21-8-3-2-4-9-21/h2-3,5-7,10-16,21H,4,8-9,17-19H2,1H3
• InChIKey: ZXSODTFAAPIMNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.587318
• LogD (pH = 7.4): 5.6047497
• Log P: 5.604977
• 摩尔折射率: 126.7318 cm^3
• 极化性: 48.14991 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -6.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8