7-chloro-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 515058
• 分子式: C18H24ClN3O3S
• 平均质量: 397.91946
• 单一同位素质量: 397.12269032
• SMILES: c1(n(c(cn1)CN1Cc2c(OCC1)ccc(c2)Cl)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C18H24ClN3O3S/c1-13(2)10-22-16(9-20-18(22)26(3,23)24)12-21-6-7-25-17-5-4-15(19)8-14(17)11-21/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: AJFUVXATCPNRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.698971
• LogD (pH = 7.4): 2.7079177
• Log P: 2.708033
• 摩尔折射率: 103.4624 cm^3
• 极化性: 40.74963 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -2.13
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3