N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 454396
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: C(=O)(CC(c1c(C)cccc1)c1ccccc1)N(Cc1ncccc1)C
• Canonical SMILES: O=C(N(Cc1ccccn1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C23H24N2O/c1-18-10-6-7-14-21(18)22(19-11-4-3-5-12-19)16-23(26)25(2)17-20-13-8-9-15-24-20/h3-15,22H,16-17H2,1-2H3
• InChIKey: GOIPSXABVUELAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-(2-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.20079
• LogD (pH = 7.4): 4.2182617
• Log P: 4.218489
• 摩尔折射率: 105.2005 cm^3
• 极化性: 40.841835 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.49
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6