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

• ChemBase编号: 775798
• 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(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H28N4O3/c1-17(4-5-19(2)12-17)13-20(3)16(22)15-10-14(24-18-15)11-21-6-8-23-9-7-21/h10H,4-9,11-13H2,1-3H3
• InChIKey: BYFUVXLWENBYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-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): -2.9771802
• LogD (pH = 7.4): -1.1158592
• Log P: 0.24127793
• 摩尔折射率: 93.4067 cm^3
• 极化性: 35.41021 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.77
• LOG S: -1.45
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 5