N-(cyclopropylmethyl)-5-(morpholin-4-ylmethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 492267
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N(CC2CC2)C(C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCOCC1)CC1CC1)C
• InChI: InChI=1S/C16H25N3O3/c1-12(2)19(10-13-3-4-13)16(20)15-9-14(22-17-15)11-18-5-7-21-8-6-18/h9,12-13H,3-8,10-11H2,1-2H3
• InChIKey: DKLUZBHHZCOBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(morpholin-4-ylmethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-isopropyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-N-isopropyl-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): 1.047902
• LogD (pH = 7.4): 1.2158687
• Log P: 1.2184917
• 摩尔折射率: 84.6039 cm^3
• 极化性: 32.046688 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: -0.97
• LOG S: -1.92
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6