2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 863398
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCN1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-16-18(20(25)22-8-9-24-10-12-26-13-11-24)5-2-6-19(16)23-15-17-4-3-7-21-14-17/h2-7,14,23H,8-13,15H2,1H3,(H,22,25)
• InChIKey: RMCVKELGYMTNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-(2-morpholin-4-ylethyl)-3-[(pyridin-3-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.430424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5673274
• LogD (pH = 7.4): 1.3182763
• Log P: 1.3407065
• 摩尔折射率: 104.8174 cm^3
• 极化性: 39.13726 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.52
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7