N-[(5-chloro-1H-indol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 703757
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1[nH]c2c(c1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)cc([nH]2)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H19ClN4O3/c19-13-1-2-16-12(7-13)8-14(21-16)10-20-18(24)17-9-15(26-22-17)11-23-3-5-25-6-4-23/h1-2,7-9,21H,3-6,10-11H2,(H,20,24)
• InChIKey: NMKREEBWJZVORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-indol-2-yl)methyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.260236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6172695
• LogD (pH = 7.4): 1.7855029
• Log P: 1.7881362
• 摩尔折射率: 98.9792 cm^3
• 极化性: 38.372375 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5