5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 573046
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CC1OCCOC1)C
• InChI: InChI=1S/C19H25N3O4/c1-21(11-15-6-4-3-5-7-15)12-16-10-18(20-26-16)19(23)22(2)13-17-14-24-8-9-25-17/h3-7,10,17H,8-9,11-14H2,1-2H3
• InChIKey: NJCRQXAKJJAROQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1618209
• LogD (pH = 7.4): 1.2394265
• Log P: 1.4017961
• 摩尔折射率: 98.8208 cm^3
• 极化性: 37.526867 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7