N-cyclopropyl-2-(dimethyl-1,2-oxazol-4-yl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)acetamide

• ChemBase编号: 788404
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(CC(=O)N(C2CC2)Cc2ccc(OCC3(COC3)C)cc2)c(onc1C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1(C)COC1)Cc1c(C)noc1C
• InChI: InChI=1S/C22H28N2O4/c1-15-20(16(2)28-23-15)10-21(25)24(18-6-7-18)11-17-4-8-19(9-5-17)27-14-22(3)12-26-13-22/h4-5,8-9,18H,6-7,10-14H2,1-3H3
• InChIKey: ZWNXSZRDAPVXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethyl-1,2-oxazol-4-yl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethyl-1,2-oxazol-4-yl)-N-({4-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)acetamide
• 别名: N-cyclopropyl-2-(3,5-dimethyl-4-isoxazolyl)-N-{4-[(3-methyl-3-oxetanyl)methoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2016647
• LogD (pH = 7.4): 2.2017117
• Log P: 2.2017121
• 摩尔折射率: 106.633 cm^3
• 极化性: 40.81769 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -3.43
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8