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

• ChemBase编号: 716087
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: n1c(oc(c1CN1CCC(N2CCSCC2)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C22H29N3O4S/c1-15-18(13-24-5-3-17(4-6-24)25-7-9-30-10-8-25)23-22(29-15)16-11-19(26-2)21-20(12-16)27-14-28-21/h11-12,17H,3-10,13-14H2,1-2H3
• InChIKey: VXCMKNKLHUSLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8702806
• LogD (pH = 7.4): 0.21785949
• Log P: 2.0158646
• 摩尔折射率: 128.0805 cm^3
• 极化性: 46.40796 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: 2.32
• LOG S: -2.09
• 极化表面积: 60.2 Å^2
• 可自由旋转的化学键: 4