4-(1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 433658
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-14(2)18-10-16(15(3)9-19(18)22-4)11-20-12-17(13-20)21-5-7-23-8-6-21/h9-10,14,17H,5-8,11-13H2,1-4H3
• InChIKey: YHXQVFWDFGDGOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-{1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]azetidin-3-yl}morpholine
• 别名: 4-[1-(5-isopropyl-4-methoxy-2-methylbenzyl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1417246
• LogD (pH = 7.4): 2.8071175
• Log P: 3.203788
• 摩尔折射率: 95.0907 cm^3
• 极化性: 37.081184 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.15
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5