(2S)-1-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 633650
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCn2cncc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1OCCCn1ccnc1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-25-17-7-2-5-15(13-23-10-3-6-16(23)19(20)24)18(17)26-12-4-9-22-11-8-21-14-22/h2,5,7-8,11,14,16H,3-4,6,9-10,12-13H2,1H3,(H2,20,24)/t16-/m0/s1
• InChIKey: PASJTDCGNFDRDD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-({2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-({2-[3-(imidazol-1-yl)propoxy]-3-methoxyphenyl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-{2-[3-(1H-imidazol-1-yl)propoxy]-3-methoxybenzyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.72751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9641208
• LogD (pH = 7.4): 0.6956984
• Log P: 0.8549812
• 摩尔折射率: 99.5261 cm^3
• 极化性: 38.43737 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.82
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9