2-(4-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)morpholine

• ChemBase编号: 597578
• 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)cc(C2CC2)ncn1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C17H18ClN3O/c18-14-5-3-13(4-6-14)16-10-21(7-8-22-16)17-9-15(12-1-2-12)19-11-20-17/h3-6,9,11-12,16H,1-2,7-8,10H2
• InChIKey: IDFSXTCMNHICKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)morpholine
• 别名: 2-(4-chlorophenyl)-4-(6-cyclopropylpyrimidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.535622
• LogD (pH = 7.4): 3.82778
• Log P: 3.8331876
• 摩尔折射率: 87.6172 cm^3
• 极化性: 33.177883 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.27
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3