1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1,4-diazepane

• ChemBase编号: 657581
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(c2ccccc2)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H32N4O3S/c1-29-15-14-26-21(16-23-22(26)30(27,28)18-19-8-9-19)17-24-10-5-11-25(13-12-24)20-6-3-2-4-7-20/h2-4,6-7,16,19H,5,8-15,17-18H2,1H3
• InChIKey: YWHGQQLPYMIVPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6851431
• LogD (pH = 7.4): 2.1381001
• Log P: 2.1483989
• 摩尔折射率: 120.1231 cm^3
• 极化性: 46.658985 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.68
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8