2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 447775
• 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)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C20H29N3O4S/c1-4-28(24,25)20-21-14-16(23(20)12-13-26-2)15-22-11-7-9-18(22)17-8-5-6-10-19(17)27-3/h5-6,8,10,14,18H,4,7,9,11-13,15H2,1-3H3
• InChIKey: CVVDRWFFGRYJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-(ethanesulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}imidazole
• 别名: 2-(ethylsulfonyl)-1-(2-methoxyethyl)-5-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -0.84
• 极化表面积: 73.66 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7118216
• LogD (pH = 7.4): 1.9546278
• Log P: 1.9587964
• 摩尔折射率: 109.8027 cm^3
• 极化性: 43.245583 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9