N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 834469
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC1Cc3c(OC1)c(OC)ccc3)cc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C21H21N3O4/c1-24-12-23-17-9-15(6-7-16(17)21(24)26)20(25)22-10-13-8-14-4-3-5-18(27-2)19(14)28-11-13/h3-7,9,12-13H,8,10-11H2,1-2H3,(H,22,25)
• InChIKey: LDRXVOFSPVJQAN-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]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6531744
• LogD (pH = 7.4): 1.6535182
• Log P: 1.6535227
• 摩尔折射率: 106.7064 cm^3
• 极化性: 39.10757 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 1.5
• LOG S: -3.25
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4