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

• ChemBase编号: 671677
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)c2c(ncn1)CCC2
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C17H18ClN3O/c18-13-6-4-12(5-7-13)16-10-21(8-9-22-16)17-14-2-1-3-15(14)19-11-20-17/h4-7,11,16H,1-3,8-10H2
• InChIKey: DOWGUQZLJDUXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(4-chlorophenyl)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): 3.5035508
• LogD (pH = 7.4): 3.7981517
• Log P: 3.8036227
• 摩尔折射率: 88.0839 cm^3
• 极化性: 33.102757 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: 3.31
• LOG S: -4.33
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 2