2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 451906
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: C(=O)(N(Cc1nc2c(cc1)cccc2)C)CC1c2c(CC1)cccc2
• Canonical SMILES: CN(C(=O)CC1CCc2c1cccc2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H22N2O/c1-24(15-19-13-12-17-7-3-5-9-21(17)23-19)22(25)14-18-11-10-16-6-2-4-8-20(16)18/h2-9,12-13,18H,10-11,14-15H2,1H3
• InChIKey: HWNONUUXVXNCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-methyl-N-(2-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.991711
• LogD (pH = 7.4): 3.9962287
• Log P: 3.9962866
• 摩尔折射率: 99.3815 cm^3
• 极化性: 39.9032 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.67
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4