(4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)methanamine

• ChemBase编号: 412667
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: n1c(oc(c1CN1CC(OCC1)CN)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: NCC1OCCN(C1)Cc1nc(oc1C)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H23N3O5/c1-11-14(9-21-3-4-23-13(7-19)8-21)20-18(26-11)12-5-15(22-2)17-16(6-12)24-10-25-17/h5-6,13H,3-4,7-10,19H2,1-2H3
• InChIKey: PJKRDKGXKDFFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)methanamine
• 别名: 1-(4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4349282
• LogD (pH = 7.4): -1.3348142
• Log P: 0.67218244
• 摩尔折射率: 103.9638 cm^3
• 极化性: 37.426037 Å^3
• 极化表面积: 92.21 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: 8
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.61
• 极化表面积: 92.21 Å^2
• 可自由旋转的化学键: 5