1-(6-chloropyridazin-3-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 700670
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: N1(C(CN(c2nnc(cc2)Cl)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H22ClFN4O/c1-13(2)16-12-24(18-8-7-17(20)22-23-18)10-9-19(26)25(16)11-14-3-5-15(21)6-4-14/h3-8,13,16H,9-12H2,1-2H3
• InChIKey: PQXJZBOTWIQWFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloropyridazin-3-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-chloropyridazin-3-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(6-chloropyridazin-3-yl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6574707
• LogD (pH = 7.4): 3.6576502
• Log P: 3.6576526
• 摩尔折射率: 103.0466 cm^3
• 极化性: 37.966816 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4