4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(3,4-dichlorophenyl)morpholine

• ChemBase编号: 731878
• 分子式: C17H17Cl2N3O
• 平均质量: 350.24238
• 单一同位素质量: 349.07486754
• SMILES: c1(N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H17Cl2N3O/c18-13-5-4-11(8-14(13)19)16-9-22(6-7-23-16)17-12-2-1-3-15(12)20-10-21-17/h4-5,8,10,16H,1-3,6-7,9H2
• InChIKey: ZZECBNXNVHRKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(3,4-dichlorophenyl)morpholine
• IUPAC传统名: 4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(3,4-dichlorophenyl)morpholine
• 别名: 4-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1075954
• LogD (pH = 7.4): 4.4021964
• Log P: 4.4076676
• 摩尔折射率: 92.8887 cm^3
• 极化性: 35.033997 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.98
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2