N-[(2-chloropyridin-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide

• ChemBase编号: 397752
• 分子式: C18H19ClN2O
• 平均质量: 314.80926
• 单一同位素质量: 314.11859092
• SMILES: C(=O)(N(Cc1c(nccc1)Cl)C)CC1c2c(CC1)cccc2
• Canonical SMILES: CN(C(=O)CC1CCc2c1cccc2)Cc1cccnc1Cl
• InChI: InChI=1S/C18H19ClN2O/c1-21(12-15-6-4-10-20-18(15)19)17(22)11-14-9-8-13-5-2-3-7-16(13)14/h2-7,10,14H,8-9,11-12H2,1H3
• InChIKey: OREHDEVIGZDWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3636985
• LogD (pH = 7.4): 3.3637092
• Log P: 3.3637094
• 摩尔折射率: 89.6916 cm^3
• 极化性: 34.241337 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: 2.9
• LOG S: -3.97
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4