N-ethyl-5-(morpholin-4-ylmethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 543624
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCOCC1)CC1CCOCC1
• InChI: InChI=1S/C17H27N3O4/c1-2-20(12-14-3-7-22-8-4-14)17(21)16-11-15(24-18-16)13-19-5-9-23-10-6-19/h11,14H,2-10,12-13H2,1H3
• InChIKey: MODXWDMOPXGWPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(tetrahydro-2H-pyran-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): 0.27250966
• LogD (pH = 7.4): 0.44050276
• Log P: 0.4431262
• 摩尔折射率: 91.5366 cm^3
• 极化性: 34.604992 Å^3
• 极化表面积: 68.04 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: -1.45
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6