[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine

• ChemBase编号: 674244
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: COc1cc2OCOc2cc1CN(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C17H17N3O5/c1-21-15-3-17-16(24-11-25-17)2-12(15)4-20(5-13-7-22-9-18-13)6-14-8-23-10-19-14/h2-3,7-10H,4-6,11H2,1H3
• InChIKey: WXFADMRWNJERDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• IUPAC传统名: [(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]bis(1,3-oxazol-4-ylmethyl)amine
• 别名: 1-(6-methoxy-1,3-benzodioxol-5-yl)-N,N-bis(1,3-oxazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8606614
• LogD (pH = 7.4): 0.87568265
• Log P: 0.87587756
• 摩尔折射率: 86.4304 cm^3
• 极化性: 33.58551 Å^3
• 极化表面积: 82.99 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: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.76
• 极化表面积: 82.99 Å^2
• 可自由旋转的化学键: 7