4-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 579585
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N(C(=O)c1ccc(cc1)C)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C27H31N3O3/c1-22-8-10-24(11-9-22)27(31)30(21-25-6-2-3-12-28-25)20-23-5-4-7-26(19-23)33-18-15-29-13-16-32-17-14-29/h2-12,19H,13-18,20-21H2,1H3
• InChIKey: QUBRCVXIFDRHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-methyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5379167
• LogD (pH = 7.4): 3.6675272
• Log P: 3.7398782
• 摩尔折射率: 130.0739 cm^3
• 极化性: 50.110607 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.67
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 9