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

• ChemBase编号: 566821
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-14-16-5-3-4-6-17(16)21-19(14)13-23(2)20(25)18-11-15(27-22-18)12-24-7-9-26-10-8-24/h3-6,11,21H,7-10,12-13H2,1-2H3
• InChIKey: ZLKAYZZCPDIRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7505869
• LogD (pH = 7.4): 1.9185659
• Log P: 1.9211891
• 摩尔折射率: 104.1123 cm^3
• 极化性: 40.086437 Å^3
• 极化表面积: 74.6 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: 1
• Log P: -0.58
• LOG S: -2.69
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5