N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide

• ChemBase编号: 314963
• 分子式: C19H19ClN2O2
• 平均质量: 342.81936
• 单一同位素质量: 342.11350554
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)CC1CC1
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C19H19ClN2O2/c20-15-8-14-9-16(11-22-18(23)7-12-1-2-12)24-19(14)17(10-15)13-3-5-21-6-4-13/h3-6,8,10,12,16H,1-2,7,9,11H2,(H,22,23)
• InChIKey: KOMBDQVRDQUGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.729324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.893976
• LogD (pH = 7.4): 2.9384825
• Log P: 2.9390883
• 摩尔折射率: 92.653 cm^3
• 极化性: 37.390022 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.4
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5