{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 627199
• 分子式: C18H28N4O3S2
• 平均质量: 412.56992
• 单一同位素质量: 412.16028278
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(c1nc(cs1)C)C)C)CCOC
• Canonical SMILES: COCCn1c(CN(C(c2scc(n2)C)C)C)cnc1S(=O)(=O)CC1CC1
• InChI: InChI=1S/C18H28N4O3S2/c1-13-11-26-17(20-13)14(2)21(3)10-16-9-19-18(22(16)7-8-25-4)27(23,24)12-15-5-6-15/h9,11,14-15H,5-8,10,12H2,1-4H3
• InChIKey: YGGRAXJGIQYMIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.45273
• LogD (pH = 7.4): 1.5060422
• Log P: 1.5067661
• 摩尔折射率: 106.9425 cm^3
• 极化性: 42.148125 Å^3
• 极化表面积: 77.32 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: 1.26
• LOG S: -0.93
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9