2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 351662
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-12-7-18(24)22(21-13(12)2)10-17(23)20-9-14-8-15-5-4-6-16(25-3)19(15)26-11-14/h4-7,14H,8-11H2,1-3H3,(H,20,23)
• InChIKey: COQWQBLJVOAWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.02563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84783417
• LogD (pH = 7.4): 0.84783417
• Log P: 0.84783417
• 摩尔折射率: 97.4299 cm^3
• 极化性: 37.095776 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.33
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5