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

• ChemBase编号: 397328
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)C(C1CC1)C1CC1
• InChI: InChI=1S/C17H25N3O3/c1-19(16(12-2-3-12)13-4-5-13)17(21)15-10-14(23-18-15)11-20-6-8-22-9-7-20/h10,12-13,16H,2-9,11H2,1H3
• InChIKey: OEVRVSVZMQDETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-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): 1.1148394
• LogD (pH = 7.4): 1.2828296
• Log P: 1.2854531
• 摩尔折射率: 87.0487 cm^3
• 极化性: 33.16261 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: -1.13
• LOG S: -1.87
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6