2-(4-chlorophenyl)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]morpholine

• ChemBase编号: 787719
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(nc(N2CC(c3ccc(cc3)Cl)OCC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H21ClN4O2/c20-15-5-3-14(4-6-15)17-13-24(9-10-26-17)18-12-21-11-16(22-18)19(25)23-7-1-2-8-23/h3-6,11-12,17H,1-2,7-10,13H2
• InChIKey: IOCDLMCKHIOBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4998262
• LogD (pH = 7.4): 2.499827
• Log P: 2.499827
• 摩尔折射率: 100.6892 cm^3
• 极化性: 37.972572 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3