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

• ChemBase编号: 763315
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C16H21N3O4/c1-12-3-4-13(22-12)10-18(2)16(20)15-9-14(23-17-15)11-19-5-7-21-8-6-19/h3-4,9H,5-8,10-11H2,1-2H3
• InChIKey: CCGAMWPHIYCWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)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): 0.47821432
• LogD (pH = 7.4): 0.6461894
• Log P: 0.6488125
• 摩尔折射率: 85.6477 cm^3
• 极化性: 31.831617 Å^3
• 极化表面积: 71.95 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: -1.35
• LOG S: -1.69
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 5