{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 612200
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(n(c(cn1)CN(C(c1cc(OC)ccc1)C)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(C(c1cccc(c1)OC)C)C
• InChI: InChI=1S/C19H29N3O4S/c1-6-27(23,24)19-20-13-17(22(19)10-11-25-4)14-21(3)15(2)16-8-7-9-18(12-16)26-5/h7-9,12-13,15H,6,10-11,14H2,1-5H3
• InChIKey: QSPPCKBXVMZWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}[1-(3-methoxyphenyl)ethyl]methylamine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(3-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3404087
• LogD (pH = 7.4): 1.895224
• Log P: 1.9098068
• 摩尔折射率: 107.0103 cm^3
• 极化性: 42.130325 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.89
• LOG S: -0.52
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7