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

• ChemBase编号: 830637
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(nc2c(o1)cc(C(=O)N(C(c1cc3c(OCCO3)cc1)C)C)cc2)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CC1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H22N2O4/c1-13(15-6-8-18-20(11-15)27-10-9-26-18)24(2)22(25)16-5-7-17-19(12-16)28-21(23-17)14-3-4-14/h5-8,11-14H,3-4,9-10H2,1-2H3
• InChIKey: ZAIWKUQVWGRUNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1748962
• LogD (pH = 7.4): 3.1748993
• Log P: 3.1748993
• 摩尔折射率: 103.4236 cm^3
• 极化性: 40.798714 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: 3.31
• LOG S: -4.04
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4