1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 329316
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(C(F)(F)F)ccc3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C20H22F3N3O2/c1-13-10-14(2)24-18(13)19(28)25-7-6-17(27)26(9-8-25)12-15-4-3-5-16(11-15)20(21,22)23/h3-5,10-11,24H,6-9,12H2,1-2H3
• InChIKey: NTZGXBKANFRGII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.075662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7703083
• LogD (pH = 7.4): 2.7703085
• Log P: 2.7703085
• 摩尔折射率: 100.7739 cm^3
• 极化性: 36.62496 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.19
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3