N-(furan-2-ylmethyl)-1-methyl-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 368520
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1occc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-21-18(23)10-9-17(20-21)19(24)22(14-16-8-5-13-25-16)12-11-15-6-3-2-4-7-15/h2-10,13H,11-12,14H2,1H3
• InChIKey: PAXPJCHLISSPAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-methyl-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-methyl-6-oxo-N-(2-phenylethyl)pyridazine-3-carboxamide
• 别名: N-(2-furylmethyl)-1-methyl-6-oxo-N-(2-phenylethyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3246362
• LogD (pH = 7.4): 2.3246362
• Log P: 2.3246362
• 摩尔折射率: 95.1157 cm^3
• 极化性: 35.540916 Å^3
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -5.01
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6