N,N-bis(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 626656
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)CN1CCOCC1)CC(C)C)C
• InChI: InChI=1S/C17H29N3O3/c1-13(2)10-20(11-14(3)4)17(21)16-9-15(23-18-16)12-19-5-7-22-8-6-19/h9,13-14H,5-8,10-12H2,1-4H3
• InChIKey: MOAPGLORJSCPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,N-bis(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N,N-diisobutyl-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): 1.9825239
• LogD (pH = 7.4): 2.1505144
• Log P: 2.1531377
• 摩尔折射率: 90.9829 cm^3
• 极化性: 34.60065 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7