N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide

• ChemBase编号: 410305
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: O1c2c(CC(C1)CNC(=O)COc1c3c(ncn1)cccc3)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-26-18-8-4-5-15-9-14(11-27-20(15)18)10-22-19(25)12-28-21-16-6-2-3-7-17(16)23-13-24-21/h2-8,13-14H,9-12H2,1H3,(H,22,25)
• InChIKey: ZIODBCGHRMDDSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.671539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3869846
• LogD (pH = 7.4): 2.3873494
• Log P: 2.3873541
• 摩尔折射率: 103.3159 cm^3
• 极化性: 41.0484 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.54
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6