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

• ChemBase编号: 473017
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: n1c(sc(c1C)C)CNC(=O)c1cc2oc(nc2cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1oc2c(n1)ccc(c2)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C23H23N3O4S/c1-13-14(2)31-22(25-13)12-24-23(27)16-6-7-17-19(11-16)30-21(26-17)10-15-5-8-18(28-3)20(9-15)29-4/h5-9,11H,10,12H2,1-4H3,(H,24,27)
• InChIKey: NIDZZIYDBWKVRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.269304
• LogD (pH = 7.4): 3.2698994
• Log P: 3.269907
• 摩尔折射率: 117.583 cm^3
• 极化性: 45.791702 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 3.68
• LOG S: -6.15
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5