N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 744923
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-8-13(2)22-18(21-12)6-7-20-19(23)15-9-14-4-5-16(24-3)10-17(14)25-11-15/h4-5,8,10,15H,6-7,9,11H2,1-3H3,(H,20,23)
• InChIKey: QBSMYCLJHOEHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-7-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.042858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7426814
• LogD (pH = 7.4): 1.7434334
• Log P: 1.743443
• 摩尔折射率: 94.3698 cm^3
• 极化性: 36.389374 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.13
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5