methyl 2-{[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)amino}acetate

• ChemBase编号: 350424
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CC(=O)OC)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CC(=O)OC)C
• InChI: InChI=1S/C17H29N3O4S/c1-4-5-9-20-15(11-19(2)12-16(21)24-3)10-18-17(20)25(22,23)13-14-7-6-8-14/h10,14H,4-9,11-13H2,1-3H3
• InChIKey: ULQFPXTXEAUSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)amino}acetate
• IUPAC传统名: methyl 2-{[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)amino}acetate
• 别名: methyl N-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7844802
• LogD (pH = 7.4): 1.789456
• Log P: 1.7895198
• 摩尔折射率: 96.9939 cm^3
• 极化性: 38.60399 Å^3
• 极化表面积: 81.5 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: 2.75
• LOG S: -1.37
• 极化表面积: 81.5 Å^2
• 可自由旋转的化学键: 8