5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 586155
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C20H27N3O3/c1-22(13-16-8-4-3-5-9-16)14-18-12-19(21-26-18)20(24)23(2)15-17-10-6-7-11-25-17/h3-5,8-9,12,17H,6-7,10-11,13-15H2,1-2H3
• InChIKey: FUJBYTYJEVWWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(tetrahydro-2H-pyran-2-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): 0.9070445
• LogD (pH = 7.4): 2.3082926
• Log P: 2.4706626
• 摩尔折射率: 101.8883 cm^3
• 极化性: 38.652817 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: 0.5
• LOG S: -2.23
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7