4-[1-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 784145
• 分子式: C23H30ClN3O4
• 平均质量: 447.955
• 单一同位素质量: 447.19248414
• SMILES: c1(nc(c(o1)C)CN1CCC(C(N2CCOCC2)C)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H30ClN3O4/c1-15(27-7-9-28-10-8-27)17-3-5-26(6-4-17)13-20-16(2)31-23(25-20)18-11-21-22(12-19(18)24)30-14-29-21/h11-12,15,17H,3-10,13-14H2,1-2H3
• InChIKey: RNLMYWQICYBEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-[1-(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7955378
• LogD (pH = 7.4): 1.5790138
• Log P: 3.075097
• 摩尔折射率: 129.3733 cm^3
• 极化性: 47.098988 Å^3
• 极化表面积: 60.2 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: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.42
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 5