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

• ChemBase编号: 534459
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1(CC1)CO)C
• Canonical SMILES: OCC1(CC1)CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-21(11-15-6-4-3-5-7-15)12-16-10-17(20-25-16)18(24)22(2)13-19(14-23)8-9-19/h3-7,10,23H,8-9,11-14H2,1-2H3
• InChIKey: UTSYNLCOBDDJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.070459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07834054
• LogD (pH = 7.4): 1.3229308
• Log P: 1.485312
• 摩尔折射率: 97.1474 cm^3
• 极化性: 36.742695 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.72
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8