N-methyl-N-(oxan-2-ylmethyl)-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 792821
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N(CC2OCCCC2)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C19H24N2O3/c1-21(14-17-9-5-6-12-23-17)19(22)18-13-16(20-24-18)11-10-15-7-3-2-4-8-15/h2-4,7-8,13,17H,5-6,9-12,14H2,1H3
• InChIKey: VMFSEHICNFFDBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-3-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(2-phenylethyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8292203
• LogD (pH = 7.4): 2.829221
• Log P: 2.829221
• 摩尔折射率: 93.0194 cm^3
• 极化性: 35.13654 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6