5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase编号: 471011
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)C(C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C22H24N2O3/c1-14(2)21-23-19-10-16(8-9-20(19)27-21)22(25)24-11-18(12-24)26-13-17-7-5-4-6-15(17)3/h4-10,14,18H,11-13H2,1-3H3
• InChIKey: OXVBWZUYUNTMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC传统名: 2-isopropyl-5-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1,3-benzoxazole
• 别名: 2-isopropyl-5-({3-[(2-methylbenzyl)oxy]azetidin-1-yl}carbonyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.063605
• LogD (pH = 7.4): 4.063606
• Log P: 4.063606
• 摩尔折射率: 103.6355 cm^3
• 极化性: 40.79063 Å^3
• 极化表面积: 55.57 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: 2.94
• LOG S: -4.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5