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

• ChemBase编号: 343909
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12OC(Cc2cccc1c1cnccc1)CNC(=O)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1cccnc1
• InChI: InChI=1S/C21H22N2O2/c24-21(15-6-2-1-3-7-15)23-14-18-12-16-8-4-10-19(20(16)25-18)17-9-5-11-22-13-17/h1-2,4-5,8-11,13,15,18H,3,6-7,12,14H2,(H,23,24)
• InChIKey: BNSMHSFABURKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.515498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.07443
• LogD (pH = 7.4): 3.1176395
• Log P: 3.1182265
• 摩尔折射率: 98.1927 cm^3
• 极化性: 39.007607 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.07
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4