methyl 2-(5-methyl-2-{[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 773692
• 分子式: C28H25N3O5
• 平均质量: 483.5152
• 单一同位素质量: 483.17942092
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C28H25N3O5/c1-16-12-17-14-18(36-25(17)23(13-16)19-8-4-7-11-22(19)28(34)35-3)15-29-26(32)24-20-9-5-6-10-21(20)27(33)31(2)30-24/h4-13,18H,14-15H2,1-3H3,(H,29,32)
• InChIKey: CPIQKQWAIIBAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methyl-2-{[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(5-methyl-2-{[(3-methyl-4-oxophthalazin-1-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[5-methyl-2-({[(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 13.324796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3428664
• LogD (pH = 7.4): 4.3428664
• Log P: 4.342867
• 摩尔折射率: 135.1415 cm^3
• 极化性: 52.069942 Å^3
• 极化表面积: 97.3 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: 6
• 质子供体: 1
• Log P: 4.47
• LOG S: -7.26
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5