3-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 765856
• 分子式: C24H28N2O3S2
• 平均质量: 456.62072
• 单一同位素质量: 456.15413477
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCc2c(ncs2)C)ccc1)CC1OCCC1
• Canonical SMILES: Cc1ncsc1CCOc1cccc(c1)CN(C(=O)c1sccc1C)CC1CCCO1
• InChI: InChI=1S/C24H28N2O3S2/c1-17-9-12-30-23(17)24(27)26(15-21-7-4-10-28-21)14-19-5-3-6-20(13-19)29-11-8-22-18(2)25-16-31-22/h3,5-6,9,12-13,16,21H,4,7-8,10-11,14-15H2,1-2H3
• InChIKey: FJANNUABUZOHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 3-methyl-N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6174135
• LogD (pH = 7.4): 4.618653
• Log P: 4.6186686
• 摩尔折射率: 125.2534 cm^3
• 极化性: 47.62055 Å^3
• 极化表面积: 51.66 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: 4.61
• LOG S: -5.72
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9