N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 347017
• 分子式: C29H29N3O4S
• 平均质量: 515.62326
• 单一同位素质量: 515.18787742
• SMILES: n1c(scc1CC(=O)N(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)Cc1csc(n1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H29N3O4S/c1-34-27-14-21(9-10-26(27)36-25-11-13-35-19-25)17-32(18-22-6-5-12-30-16-22)28(33)15-24-20-37-29(31-24)23-7-3-2-4-8-23/h2-10,12,14,16,20,25H,11,13,15,17-19H2,1H3
• InChIKey: QRAKDPFRTHNWBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-2-(2-phenyl-1,3-thiazol-4-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.065563
• LogD (pH = 7.4): 4.1369634
• Log P: 4.1379747
• 摩尔折射率: 152.524 cm^3
• 极化性: 55.75849 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -5.41
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 9