N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 334968
• 分子式: C25H23N5O4
• 平均质量: 457.48122
• 单一同位素质量: 457.17500424
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C25H23N5O4/c1-14-10-15-12-16(34-23(15)19(11-14)20-8-9-21(33-3)28-27-20)13-26-24(31)22-17-6-4-5-7-18(17)25(32)30(2)29-22/h4-11,16H,12-13H2,1-3H3,(H,26,31)
• InChIKey: XIKACMYWIRRHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.151063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.964582
• LogD (pH = 7.4): 2.9645832
• Log P: 2.9645839
• 摩尔折射率: 127.2273 cm^3
• 极化性: 48.398357 Å^3
• 极化表面积: 106.01 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: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.24
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 4