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

• ChemBase编号: 576183
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(c1cc(OC)ccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(C(c1cccc(c1)OC)C)C
• InChI: InChI=1S/C21H31N3O4S/c1-16(18-6-5-7-20(12-18)28-4)23(2)14-19-13-22-21(24(19)10-11-27-3)29(25,26)15-17-8-9-17/h5-7,12-13,16-17H,8-11,14-15H2,1-4H3
• InChIKey: OBXGAQNDUYUJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7643632
• LogD (pH = 7.4): 2.3190017
• Log P: 2.3335762
• 摩尔折射率: 114.2037 cm^3
• 极化性: 45.082916 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.29
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9