4-{1-[(2,4-diethoxy-3-methylphenyl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 749677
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2c(c(c(cc2)OCC)C)OCC)CC(N2CCOCC2)C1
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H30N2O3/c1-4-23-18-7-6-16(19(15(18)3)24-5-2)12-20-13-17(14-20)21-8-10-22-11-9-21/h6-7,17H,4-5,8-14H2,1-3H3
• InChIKey: UQXCKGBPIHEQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,4-diethoxy-3-methylphenyl)methyl]azetidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[(2,4-diethoxy-3-methylphenyl)methyl]azetidin-3-yl}morpholine
• 别名: 4-[1-(2,4-diethoxy-3-methylbenzyl)azetidin-3-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9755273
• LogD (pH = 7.4): 2.3601296
• Log P: 2.5147235
• 摩尔折射率: 96.8603 cm^3
• 极化性: 37.828552 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.85
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7