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

• ChemBase编号: 489534
• 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)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1ccc(cc1)O
• InChI: InChI=1S/C20H22N4O3/c1-23-18-7-4-14(19(27)21-11-13-2-5-15(25)6-3-13)10-17(18)22-20(23)24-9-8-16(26)12-24/h2-7,10,16,25-26H,8-9,11-12H2,1H3,(H,21,27)/t16-/m0/s1
• InChIKey: IDOUPJDEQYDOMZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489087
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8686316
• LogD (pH = 7.4): 2.0228226
• Log P: 2.0287979
• 摩尔折射率: 103.1946 cm^3
• 极化性: 39.665257 Å^3
• 极化表面积: 90.62 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: 3
• Log P: 1.06
• LOG S: -2.2
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4