N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 461333
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c1(C(=O)N(Cc2cc(OC(C)C)c(cc2)OC)C2CCCC2)cc(no1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC(C)C)CN(C(=O)c1onc(c1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H30N2O4/c1-18(2)31-24-15-19(13-14-23(24)30-3)17-28(21-11-7-8-12-21)26(29)25-16-22(27-32-25)20-9-5-4-6-10-20/h4-6,9-10,13-16,18,21H,7-8,11-12,17H2,1-3H3
• InChIKey: KBJWOSLHFPAGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(propan-2-yloxy)phenyl]methyl}-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-isopropoxy-4-methoxyphenyl)methyl]-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-cyclopentyl-N-(3-isopropoxy-4-methoxybenzyl)-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1260757
• LogD (pH = 7.4): 5.1260757
• Log P: 5.1260757
• 摩尔折射率: 124.1331 cm^3
• 极化性: 48.738033 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.34
• LOG S: -5.44
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6