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

• ChemBase编号: 403037
• 分子式: C23H18ClN3O3S
• 平均质量: 451.92532
• 单一同位素质量: 451.07574013
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1nn(C)c(=O)c2c1cccc2)c1cscc1
• InChI: InChI=1S/C23H18ClN3O3S/c1-27-23(29)18-5-3-2-4-17(18)20(26-27)22(28)25-11-16-9-15-8-14(13-6-7-31-12-13)10-19(24)21(15)30-16/h2-8,10,12,16H,9,11H2,1H3,(H,25,28)
• InChIKey: FNNQQODEDLNREE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.811231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.210455
• LogD (pH = 7.4): 4.2104535
• Log P: 4.210455
• 摩尔折射率: 119.9856 cm^3
• 极化性: 46.431263 Å^3
• 极化表面积: 71.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -7.95
• 极化表面积: 73.22 Å^2