[(3-ethyl-1,2-oxazol-5-yl)methyl][(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine

• ChemBase编号: 486689
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(onc(c1)CC)CN(Cc1c(cc2c(c1)OCCO2)OC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cc2OCCOc2cc1OC)C
• InChI: InChI=1S/C17H22N2O4/c1-4-13-8-14(23-18-13)11-19(2)10-12-7-16-17(9-15(12)20-3)22-6-5-21-16/h7-9H,4-6,10-11H2,1-3H3
• InChIKey: BDBZSIHEEKQZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl][(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl][(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]methylamine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9863273
• LogD (pH = 7.4): 2.0481567
• Log P: 2.1110294
• 摩尔折射率: 87.1718 cm^3
• 极化性: 33.396908 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.4
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 6