4-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)azetidin-3-yl]morpholine

• ChemBase编号: 865514
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(Cc2c(c(OC)ccc2)OCCn2cncc2)CC(N2CCOCC2)C1
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c1-25-19-4-2-3-17(20(19)27-12-7-22-6-5-21-16-22)13-23-14-18(15-23)24-8-10-26-11-9-24/h2-6,16,18H,7-15H2,1H3
• InChIKey: YVVJPLCVYDFWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)azetidin-3-yl]morpholine
• IUPAC传统名: 4-[1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)azetidin-3-yl]morpholine
• 别名: 4-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.77847755
• LogD (pH = 7.4): 1.0015639
• Log P: 1.1946132
• 摩尔折射率: 104.2624 cm^3
• 极化性: 40.554504 Å^3
• 极化表面积: 51.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.49
• LOG S: -0.49
• 极化表面积: 51.99 Å^2
• 可自由旋转的化学键: 8