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

• ChemBase编号: 417890
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H20ClN3O2/c21-18-8-14(16-9-22-12-23-10-16)6-15-7-17(26-19(15)18)11-24-20(25)13-4-2-1-3-5-13/h1-2,6,8-10,12-13,17H,3-5,7,11H2,(H,24,25)
• InChIKey: QJXSOOYRIYMKIR-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}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.520621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0164084
• LogD (pH = 7.4): 3.0164328
• Log P: 3.0164332
• 摩尔折射率: 101.8187 cm^3
• 极化性: 39.969032 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.05
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4