N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 661357
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H17N3O3/c23-18-15-8-4-3-7-14(15)17(21-22-18)19(24)20-11-16-13-6-2-1-5-12(13)9-10-25-16/h1-8,16H,9-11H2,(H,20,24)(H,22,23)
• InChIKey: XECOLWOYMOGRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.809512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.988513
• LogD (pH = 7.4): 1.988365
• Log P: 1.9885149
• 摩尔折射率: 93.146 cm^3
• 极化性: 34.884624 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.39
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 3