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

• ChemBase编号: 749476
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C29H27N3O5/c1-16-12-18-14-19(37-26(18)24(13-16)20-8-4-7-11-23(20)29(35)36-3)15-30-27(33)17(2)25-21-9-5-6-10-22(21)28(34)32-31-25/h4-13,17,19H,14-15H2,1-3H3,(H,30,33)(H,32,34)
• InChIKey: TUQUUZQZEVPCNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0434265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.59481
• LogD (pH = 7.4): 4.5947237
• Log P: 4.594811
• 摩尔折射率: 139.3685 cm^3
• 极化性: 53.91625 Å^3
• 极化表面积: 106.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.21
• LOG S: -6.38
• 极化表面积: 110.38 Å^2
• 可自由旋转的化学键: 6