2,6-dimethoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 591806
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ncccc2)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(=O)NCC(c1ccccn1)N1CCOCC1)OC
• InChI: InChI=1S/C20H25N3O4/c1-25-17-7-5-8-18(26-2)19(17)20(24)22-14-16(15-6-3-4-9-21-15)23-10-12-27-13-11-23/h3-9,16H,10-14H2,1-2H3,(H,22,24)
• InChIKey: UOTPWLJAFWEQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 2,6-dimethoxy-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]benzamide
• 别名: 2,6-dimethoxy-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.360736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2741609
• LogD (pH = 7.4): 1.3318046
• Log P: 1.3325926
• 摩尔折射率: 101.7319 cm^3
• 极化性: 39.44397 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -1.5
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7