N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 368503
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: N1=C(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)CCC(=O)N1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C16H19N3O4/c1-22-13-4-2-3-11-7-10(9-23-15(11)13)8-17-16(21)12-5-6-14(20)19-18-12/h2-4,10H,5-9H2,1H3,(H,17,21)(H,19,20)
• InChIKey: QRLHSHGLRCMHTC-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]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.58481616
• LogD (pH = 7.4): 0.58479446
• Log P: 0.58481646
• 摩尔折射率: 82.8164 cm^3
• 极化性: 31.843365 Å^3
• 极化表面积: 89.02 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: 2
• Log P: -0.11
• LOG S: -2.73
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 4