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

• ChemBase编号: 591935
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CC1CN(CC1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCOCC1)CC1CCN(C1)C
• InChI: InChI=1S/C17H28N4O3/c1-3-21(12-14-4-5-19(2)11-14)17(22)16-10-15(24-18-16)13-20-6-8-23-9-7-20/h10,14H,3-9,11-13H2,1-2H3
• InChIKey: RQXQUJJMAPFFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1492386
• LogD (pH = 7.4): -1.3064247
• Log P: 0.105734296
• 摩尔折射率: 93.8124 cm^3
• 极化性: 35.410206 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -1.78
• LOG S: -1.44
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6