N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 343446
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1sccc1C)Cc1ccncc1)C
• InChI: InChI=1S/C23H26N2O3S/c1-17-9-12-29-22(17)23(26)25(14-19-7-10-24-11-8-19)15-20-5-4-6-21(13-20)28-18(2)16-27-3/h4-13,18H,14-16H2,1-3H3
• InChIKey: UGUDGOFHKZYZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-3-methyl-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-[3-(2-methoxy-1-methylethoxy)benzyl]-3-methyl-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.031146
• LogD (pH = 7.4): 4.1391234
• Log P: 4.1407433
• 摩尔折射率: 115.8547 cm^3
• 极化性: 44.287178 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: 2.69
• LOG S: -5.21
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8