N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 828162
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(oc2c1cc(C(=O)N(C(c1cc3c(OCCO3)cc1)C)C)cc2)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H24N2O4/c1-13(2)21-23-17-11-16(6-7-18(17)28-21)22(25)24(4)14(3)15-5-8-19-20(12-15)27-10-9-26-19/h5-8,11-14H,9-10H2,1-4H3
• InChIKey: ILVMRRKOCRITHD-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]-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6386242
• LogD (pH = 7.4): 3.6386254
• Log P: 3.6386254
• 摩尔折射率: 105.2258 cm^3
• 极化性: 41.526054 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.33
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3