N-[(5-chloro-1H-indol-2-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 448976
• 分子式: C21H18ClN3O4
• 平均质量: 411.83832
• 单一同位素质量: 411.09858375
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C21H18ClN3O4/c1-27-16-3-2-4-17(9-16)28-12-18-10-20(25-29-18)21(26)23-11-15-8-13-7-14(22)5-6-19(13)24-15/h2-10,24H,11-12H2,1H3,(H,23,26)
• InChIKey: MMNJGTGXGGJHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.224174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4743705
• LogD (pH = 7.4): 3.4743648
• Log P: 3.4743705
• 摩尔折射率: 108.901 cm^3
• 极化性: 42.296066 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.08
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 6