N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

• ChemBase编号: 323774
• 分子式: C27H22ClN3O2
• 平均质量: 455.93548
• 单一同位素质量: 455.14005464
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C27H22ClN3O2/c28-24-13-20(22-14-29-17-30-15-22)11-21-12-23(33-26(21)24)16-31-27(32)25(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-11,13-15,17,23,25H,12,16H2,(H,31,32)
• InChIKey: YSIKJBVENTYPBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2-diphenylacetamide

理论计算性质

JChem

• LogD (pH = 7.4): 4.7759824
• Log P: 4.775983
• 摩尔折射率: 128.8913 cm^3
• 极化性: 50.9304 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.520378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.775958

Provided by Chembridge

• Log P: 4.58
• LOG S: -6.56
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1