methyl 4-(4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase编号: 506506
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(oc2C)c2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H23N3O3S/c1-15-19(25-22(30-15)16-9-11-17(12-10-16)24(28)29-2)14-27-13-5-7-20(27)23-26-18-6-3-4-8-21(18)31-23/h3-4,6,8-12,20H,5,7,13-14H2,1-2H3
• InChIKey: IXIXQLHCMDHYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2162921
• LogD (pH = 7.4): 4.5771513
• Log P: 4.7214336
• 摩尔折射率: 129.3611 cm^3
• 极化性: 47.660805 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.07
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5