3-chloro-N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 575585
• 分子式: C24H26ClN3O2
• 平均质量: 423.93514
• 单一同位素质量: 423.17135477
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1cccc(c1)Cl)Cc1ccccn1)C
• InChI: InChI=1S/C24H26ClN3O2/c1-27(2)13-14-30-23-11-5-7-19(15-23)17-28(18-22-10-3-4-12-26-22)24(29)20-8-6-9-21(25)16-20/h3-12,15-16H,13-14,17-18H2,1-2H3
• InChIKey: PKSVTTCPARABAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-chloro-N-{3-[2-(dimethylamino)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96345526
• LogD (pH = 7.4): 2.6665187
• Log P: 4.0490017
• 摩尔折射率: 120.763 cm^3
• 极化性: 46.55896 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.34
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8