N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 504877
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O3/c1-18(16(21)13-7-8-15(20)19(2)17-13)10-12-9-11-5-3-4-6-14(11)22-12/h3-8,12H,9-10H2,1-2H3
• InChIKey: AVKZIMUWXQWJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,1-dimethyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2704872
• LogD (pH = 7.4): 1.2704873
• Log P: 1.2704873
• 摩尔折射率: 82.2766 cm^3
• 极化性: 30.886553 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 0.23
• LOG S: -3.24
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3