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

• ChemBase编号: 716577
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1oc(cc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H24N4O3/c1-13-3-5-16(27-13)7-9-21-19(26)14-4-6-18-17(11-14)22-20(23(18)2)24-10-8-15(25)12-24/h3-6,11,15,25H,7-10,12H2,1-2H3,(H,21,26)/t15-/m0/s1
• InChIKey: BYBNOTQQWAFDQK-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4400015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4910537
• LogD (pH = 7.4): 1.6496403
• Log P: 1.652131
• 摩尔折射率: 103.6197 cm^3
• 极化性: 39.538853 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.03
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 5