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

• ChemBase编号: 583858
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C22H21N3O3S/c1-14-18(12-25(2)13-20-23-17-6-4-5-7-19(17)29-20)24-21(28-14)15-8-10-16(11-9-15)22(26)27-3/h4-11H,12-13H2,1-3H3
• InChIKey: DBMLMKAUSRSSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• 别名: methyl 4-(4-{[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]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): 3.335719
• LogD (pH = 7.4): 4.077847
• Log P: 4.10368
• 摩尔折射率: 122.0748 cm^3
• 极化性: 44.705734 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6