N-[(5-chlorothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 510502
• 分子式: C22H19ClN2O4S
• 平均质量: 442.91526
• 单一同位素质量: 442.07540578
• SMILES: n1c(oc2c1ccc(C(=O)NCc1sc(cc1)Cl)c2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c(o1)cc(cc2)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C22H19ClN2O4S/c1-27-17-7-3-13(9-19(17)28-2)10-21-25-16-6-4-14(11-18(16)29-21)22(26)24-12-15-5-8-20(23)30-15/h3-9,11H,10,12H2,1-2H3,(H,24,26)
• InChIKey: DYIMRIOHZSNGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-(3,4-dimethoxybenzyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.269186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4436364
• LogD (pH = 7.4): 4.443639
• Log P: 4.443639
• 摩尔折射率: 114.2544 cm^3
• 极化性: 45.08487 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.52
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5