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

• ChemBase编号: 403526
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H25N3O3/c1-3-15-4-6-16(7-5-15)13-21(2)19(23)18-12-17(25-20-18)14-22-8-10-24-11-9-22/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: IMZZPQLMVKTILO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1763856
• LogD (pH = 7.4): 2.3443713
• Log P: 2.3469946
• 摩尔折射率: 97.7493 cm^3
• 极化性: 36.737183 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.03
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6