N-(1,3-benzoxazol-2-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 741865
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc3c(o1)cccc3)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C20H21N5O3/c1-25-16-8-7-13(11-15(16)24-20(25)21-9-10-27-2)19(26)22-12-18-23-14-5-3-4-6-17(14)28-18/h3-8,11H,9-10,12H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: NHRDZLWGOPLSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2377229
• LogD (pH = 7.4): 1.7953292
• Log P: 1.8118082
• 摩尔折射率: 105.1556 cm^3
• 极化性: 41.518665 Å^3
• 极化表面积: 94.21 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: 2
• Log P: 1.91
• LOG S: -4.71
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 7