2-methanesulfonyl-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-(3-methoxypropyl)-1H-imidazole

• ChemBase编号: 456186
• 分子式: C20H29N3O4S
• 平均质量: 407.52696
• 单一同位素质量: 407.18787742
• SMILES: c1(n(c(cn1)CN1C(c2c(OC)cccc2)CCC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C20H29N3O4S/c1-26-13-7-12-23-16(14-21-20(23)28(3,24)25)15-22-11-6-9-18(22)17-8-4-5-10-19(17)27-2/h4-5,8,10,14,18H,6-7,9,11-13,15H2,1-3H3
• InChIKey: CJBSBIWARUXZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-(3-methoxypropyl)-1H-imidazole
• IUPAC传统名: 2-methanesulfonyl-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-(3-methoxypropyl)imidazole
• 别名: 5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2239684
• LogD (pH = 7.4): 1.5046967
• Log P: 1.509759
• 摩尔折射率: 110.0025 cm^3
• 极化性: 43.2458 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -0.87
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6