N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 631059
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(C(=O)N(C(C2Oc3c(OC2)cccc3)C)C)c(nco1)C
• Canonical SMILES: CC(N(C(=O)c1ocnc1C)C)C1COc2c(O1)cccc2
• InChI: InChI=1S/C16H18N2O4/c1-10-15(21-9-17-10)16(19)18(3)11(2)14-8-20-12-6-4-5-7-13(12)22-14/h4-7,9,11,14H,8H2,1-3H3
• InChIKey: WFTYOHJXWQLMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0556962
• LogD (pH = 7.4): 1.0556964
• Log P: 1.0556964
• 摩尔折射率: 79.2436 cm^3
• 极化性: 30.394953 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.48
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3