N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 558816
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)c1cc2oc(nc2cc1)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C22H24N2O5/c1-14(15-5-7-18-20(12-15)28-11-10-27-18)24(2)22(25)16-4-6-17-19(13-16)29-21(23-17)8-9-26-3/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: PPMOWFOOOVTDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyethyl)-N-methyl-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4579916
• LogD (pH = 7.4): 2.4579945
• Log P: 2.4579945
• 摩尔折射率: 107.1772 cm^3
• 极化性: 42.226048 Å^3
• 极化表面积: 74.03 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: 2.13
• LOG S: -3.17
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5