2-(2,3-dihydro-1H-inden-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 358692
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(N(Cc1occc1)Cc1ncccc1)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H22N2O2/c25-22(14-18-11-10-17-6-1-2-9-21(17)18)24(16-20-8-5-13-26-20)15-19-7-3-4-12-23-19/h1-9,12-13,18H,10-11,14-16H2
• InChIKey: UTHBNOYXCYCEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-furylmethyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3880084
• LogD (pH = 7.4): 3.4054518
• Log P: 3.4056792
• 摩尔折射率: 100.3068 cm^3
• 极化性: 38.770397 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 6