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

• ChemBase编号: 421292
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C19H22ClN3O2/c1-19(2,3)7-17(24)23-10-15-5-13-4-12(6-16(20)18(13)25-15)14-8-21-11-22-9-14/h4,6,8-9,11,15H,5,7,10H2,1-3H3,(H,23,24)
• InChIKey: OOISPXJVTCQJPU-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}-3,3-dimethylbutanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,3-dimethylbutanamide

理论计算性质

JChem

• Acid pKa: 14.620136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9969988
• LogD (pH = 7.4): 2.997023
• Log P: 2.9970233
• 摩尔折射率: 97.7515 cm^3
• 极化性: 39.097374 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.32
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5