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

• ChemBase编号: 525114
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(N(C(c1cc2c(OCCO2)cc1)C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C(c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C18H21N3O3/c1-4-17-19-10-14(11-20-17)18(22)21(3)12(2)13-5-6-15-16(9-13)24-8-7-23-15/h5-6,9-12H,4,7-8H2,1-3H3
• InChIKey: VAFDDSUCQZAHPV-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-ethyl-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethyl-N-methylpyrimidine-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethyl-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0231683
• LogD (pH = 7.4): 2.0231805
• Log P: 2.0231805
• 摩尔折射率: 90.8342 cm^3
• 极化性: 34.418903 Å^3
• 极化表面积: 64.55 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: 1.03
• LOG S: -2.47
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4