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

• ChemBase编号: 746797
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CC1CCCCN1CCN(C(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-15-5-3-4-6-22(15)8-7-20(2)18(23)17-13-16(25-19-17)14-21-9-11-24-12-10-21/h13,15H,3-12,14H2,1-2H3
• InChIKey: SKJHXXDYDROCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-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): -1.9627148
• LogD (pH = 7.4): -0.03107405
• Log P: 0.9501171
• 摩尔折射率: 98.0744 cm^3
• 极化性: 37.24535 Å^3
• 极化表面积: 62.05 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: -0.84
• LOG S: -2.35
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 6