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

• ChemBase编号: 741655
• 分子式: C19H30N4O3S2
• 平均质量: 426.5965
• 单一同位素质量: 426.17593284
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(c1nc(sc1C)C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C19H30N4O3S2/c1-13(18-14(2)27-15(3)21-18)22(4)11-17-10-20-19(23(17)8-9-26-5)28(24,25)12-16-6-7-16/h10,13,16H,6-9,11-12H2,1-5H3
• InChIKey: RNXUCMCORMMTTG-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-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 极化性: 43.902924 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.092924
• LogD (pH = 7.4): 2.1518216
• Log P: 2.1526268
• 摩尔折射率: 111.9988 cm^3

Provided by Chembridge

• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.36