2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 776014
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN1C(c2nccs2)CCC1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCCC1c1nccs1)C
• InChI: InChI=1S/C20H21N3O4S/c1-12-14(10-23-6-3-4-15(23)20-21-5-7-28-20)22-19(27-12)13-8-16(24-2)18-17(9-13)25-11-26-18/h5,7-9,15H,3-4,6,10-11H2,1-2H3
• InChIKey: LPFGWIXGIDINTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
• 别名: 2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6821932
• LogD (pH = 7.4): 2.6530383
• Log P: 2.7020857
• 摩尔折射率: 113.7036 cm^3
• 极化性: 40.742428 Å^3
• 极化表面积: 69.85 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: 2.61
• LOG S: -2.46
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4