N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 698580
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c12c(c3ncccn3)cccc2CC(O1)CNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1Cc2c(O1)c(ccc2)c1ncccn1
• InChI: InChI=1S/C22H19N3O4/c26-22(19-13-27-17-7-1-2-8-18(17)29-19)25-12-15-11-14-5-3-6-16(20(14)28-15)21-23-9-4-10-24-21/h1-10,15,19H,11-13H2,(H,25,26)
• InChIKey: IXKFUSJIEYMZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{[7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.721002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6661606
• LogD (pH = 7.4): 2.6661727
• Log P: 2.666175
• 摩尔折射率: 115.1716 cm^3
• 极化性: 41.244144 Å^3
• 极化表面积: 82.57 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 4