N-[(4-hydroxyphenyl)methyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 658487
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1ccc(cc1)O)c2)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C20H22N4O3/c1-23-18-7-4-15(19(26)21-13-14-2-5-16(25)6-3-14)12-17(18)22-20(23)24-8-10-27-11-9-24/h2-7,12,25H,8-11,13H2,1H3,(H,21,26)
• InChIKey: PPNYWHNLRQUXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.395791
• LogD (pH = 7.4): 2.5462923
• Log P: 2.5521977
• 摩尔折射率: 103.4102 cm^3
• 极化性: 39.73762 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.7
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4