1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 325195
• 分子式: C17H17Cl2N3O2
• 平均质量: 366.24178
• 单一同位素质量: 365.06978216
• SMILES: N1(C(=O)CCc2nccnc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1cnccn1
• InChI: InChI=1S/C17H17Cl2N3O2/c18-14-3-1-12(9-15(14)19)16-11-22(7-8-24-16)17(23)4-2-13-10-20-5-6-21-13/h1,3,5-6,9-10,16H,2,4,7-8,11H2
• InChIKey: TXLOYPXNLVJFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(3,4-dichlorophenyl)-4-(3-pyrazin-2-ylpropanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.908368
• LogD (pH = 7.4): 1.9083724
• Log P: 1.9083725
• 摩尔折射率: 91.8115 cm^3
• 极化性: 36.01162 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4