7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 380103
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C(c1cc2OCCOc2cc1C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c1-13-8-16-17(27-7-6-26-16)10-15(13)19(24)20-11-14-9-18(22-12-21-14)23-2-4-25-5-3-23/h8-10,12H,2-7,11H2,1H3,(H,20,24)
• InChIKey: QSQUGZKUSQPCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: 7-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.813756
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4155867
• LogD (pH = 7.4): 1.4402281
• Log P: 1.4405516
• 摩尔折射率: 100.603 cm^3
• 极化性: 37.400738 Å^3
• 极化表面积: 85.81 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: 0.44
• LOG S: -2.28
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4