1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 336607
• 分子式: C23H20ClF3N2O3
• 平均质量: 464.8647096
• 单一同位素质量: 464.11145485
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1CCC(=O)N(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)CN1CCN(C(=O)CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H20ClF3N2O3/c24-18-4-5-20-19(11-18)22(31)16(14-32-20)13-28-7-6-21(30)29(9-8-28)12-15-2-1-3-17(10-15)23(25,26)27/h1-5,10-11,14H,6-9,12-13H2
• InChIKey: PCSHAWIQCASCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(6-chloro-4-oxochromen-3-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(6-chloro-4-oxo-4H-chromen-3-yl)methyl]-4-[3-(trifluoromethyl)benzyl]-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): 2.6543353
• LogD (pH = 7.4): 3.803466
• Log P: 3.8832533
• 摩尔折射率: 114.9684 cm^3
• 极化性: 43.068504 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -1.03
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4