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

• ChemBase编号: 516357
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: C(=O)(N(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1)Cc1cscc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)Cc1cscc1)Cc1ccncc1)C
• InChI: InChI=1S/C23H26N2O3S/c1-18(16-27-2)28-22-5-3-4-20(12-22)15-25(14-19-6-9-24-10-7-19)23(26)13-21-8-11-29-17-21/h3-12,17-18H,13-16H2,1-2H3
• InChIKey: YGFPSOVCLHTLCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3654473
• LogD (pH = 7.4): 3.473428
• Log P: 3.4750476
• 摩尔折射率: 115.0808 cm^3
• 极化性: 44.56688 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.39
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9