N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide

• ChemBase编号: 365617
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cc(OCC2COCC2)c(cc1)OC)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1OCC1COCC1)CN(C(=O)Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C25H28N2O4S/c1-29-23-5-4-19(11-24(23)31-17-22-6-9-30-16-22)14-27(15-21-3-2-8-26-13-21)25(28)12-20-7-10-32-18-20/h2-5,7-8,10-11,13,18,22H,6,9,12,14-17H2,1H3
• InChIKey: RYIRBRUDMVNODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[4-methoxy-3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-[4-methoxy-3-(tetrahydro-3-furanylmethoxy)benzyl]-N-(3-pyridinylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8942897
• LogD (pH = 7.4): 2.9655423
• Log P: 2.9665518
• 摩尔折射率: 124.6754 cm^3
• 极化性: 48.20804 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -4.03
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9