N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 496367
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1cccc(c1C)NCc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-21(10-5-11-22(17)25-15-19-9-6-12-24-14-19)23(28)26-20(16-27)13-18-7-3-2-4-8-18/h2-12,14,20,25,27H,13,15-16H2,1H3,(H,26,28)/t20-/m0/s1
• InChIKey: ULUVSWVUHHYCON-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.949056
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8490744
• LogD (pH = 7.4): 2.9223235
• Log P: 2.9233618
• 摩尔折射率: 113.0539 cm^3
• 极化性: 42.341515 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -2.46
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 8