N-methyl-5-(morpholin-4-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 693894
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-22(19-8-4-6-15-5-2-3-7-17(15)19)20(24)18-13-16(26-21-18)14-23-9-11-25-12-10-23/h2-3,5,7,13,19H,4,6,8-12,14H2,1H3
• InChIKey: LMMIXASMSTYAQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.3751748
• Log P: 2.3777974
• 摩尔折射率: 100.2889 cm^3
• 极化性: 37.851704 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2072167

Provided by Chembridge

• Log P: 0.05
• LOG S: -3.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0