1-(4-chloro-2-fluorobenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

• ChemBase编号: 487582
• 分子式: C21H22ClFN2O
• 平均质量: 372.8635832
• 单一同位素质量: 372.14046923
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22ClFN2O/c22-17-6-7-19(20(23)14-17)21(26)25-9-3-8-24(10-11-25)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-7,14,18H,3,8-13H2
• InChIKey: MPRPZWGZCZZFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorobenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(4-chloro-2-fluorobenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• 别名: 1-(4-chloro-2-fluorobenzoyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2772819
• LogD (pH = 7.4): 3.0456967
• Log P: 4.037854
• 摩尔折射率: 103.2139 cm^3
• 极化性: 38.93509 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2