{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 715055
• 分子式: C19H34N4O4S
• 平均质量: 414.56266
• 单一同位素质量: 414.23007659
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCCN1CCOCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C19H34N4O4S/c1-21(6-3-7-22-8-12-27-13-9-22)15-18-14-20-19(23(18)10-11-26-2)28(24,25)16-17-4-5-17/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: KBUZHAALGZLUFV-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)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0342126
• LogD (pH = 7.4): 0.13196088
• Log P: 0.21030308
• 摩尔折射率: 110.6681 cm^3
• 极化性: 43.696053 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.97
• LOG S: 1.15
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 11