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

• ChemBase编号: 560696
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C16H20N4O3/c1-19(11-13-4-2-3-5-17-13)16(21)15-10-14(23-18-15)12-20-6-8-22-9-7-20/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: RHMZHJIGFKOYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(morpholin-4-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-(morpholin-4-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-(morpholin-4-ylmethyl)-N-(pyridin-2-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): 0.06451743
• LogD (pH = 7.4): 0.24995331
• Log P: 0.25280398
• 摩尔折射率: 85.428 cm^3
• 极化性: 32.26727 Å^3
• 极化表面积: 71.7 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: -2.46
• LOG S: 0.5
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5