N-(1,3-benzoxazol-2-ylmethyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 438928
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc3c(o1)cccc3)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C21H21N5O3/c1-25-17-7-6-14(12-16(17)24-21(25)26-8-10-28-11-9-26)20(27)22-13-19-23-15-4-2-3-5-18(15)29-19/h2-7,12H,8-11,13H2,1H3,(H,22,27)
• InChIKey: UALZTRTZTDKRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.257528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1198947
• LogD (pH = 7.4): 2.2731595
• Log P: 2.275549
• 摩尔折射率: 107.4214 cm^3
• 极化性: 42.631264 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.91
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4