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

• ChemBase编号: 474013
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCOc1ccccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCOc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-25-20-9-8-16(14-19(20)24-22(25)26-12-10-17(27)15-26)21(28)23-11-5-13-29-18-6-3-2-4-7-18/h2-4,6-9,14,17,27H,5,10-13,15H2,1H3,(H,23,28)/t17-/m0/s1
• InChIKey: QLEIDFOXQSEQOR-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1507604
• LogD (pH = 7.4): 2.3094077
• Log P: 2.3118994
• 摩尔折射率: 112.0187 cm^3
• 极化性: 43.424137 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.84
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7