5-chloro-2-fluoro-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide

• ChemBase编号: 478598
• 分子式: C18H19ClFN3O2
• 平均质量: 363.8137632
• 单一同位素质量: 363.11498276
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2ccncc2)c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(c1ccncc1)N1CCOCC1)F
• InChI: InChI=1S/C18H19ClFN3O2/c19-14-1-2-16(20)15(11-14)18(24)22-12-17(13-3-5-21-6-4-13)23-7-9-25-10-8-23/h1-6,11,17H,7-10,12H2,(H,22,24)
• InChIKey: OXXHMLWJIYRAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-fluoro-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide
• IUPAC传统名: 5-chloro-2-fluoro-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]benzamide
• 别名: 5-chloro-2-fluoro-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.832434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8999498
• LogD (pH = 7.4): 2.1565483
• Log P: 2.1610205
• 摩尔折射率: 94.2738 cm^3
• 极化性: 35.973427 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5