N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase编号: 557135
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c24-19(12-23-13-22-17-8-4-3-7-16(17)20(23)25)21-11-18-15-6-2-1-5-14(15)9-10-26-18/h1-8,13,18H,9-12H2,(H,21,24)
• InChIKey: NRMGIYOJXNGELM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(4-oxoquinazolin-3-yl)acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(4-oxo-3(4H)-quinazolinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.887979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6191504
• LogD (pH = 7.4): 1.6202735
• Log P: 1.6202878
• 摩尔折射率: 99.2355 cm^3
• 极化性: 36.720974 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4