(2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 756465
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c(cc(o1)CN(Cc1cc2c(OCO2)cc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O3/c1-21(10-13-5-6-17-18(8-13)23-12-22-17)11-14-9-16(20-24-14)15-4-2-3-7-19-15/h2-9H,10-12H2,1H3
• InChIKey: QQNGMBXDXNSVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: (1,3-benzodioxol-5-ylmethyl)methyl[(3-pyridin-2-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7318897
• LogD (pH = 7.4): 2.3794641
• Log P: 2.7481494
• 摩尔折射率: 88.535 cm^3
• 极化性: 35.47633 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.11
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5