1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 453391
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(F)ccc3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-10-14(2)21-18(13)19(25)22-7-6-17(24)23(9-8-22)12-15-4-3-5-16(20)11-15/h3-5,10-11,21H,6-9,12H2,1-2H3
• InChIKey: QXMZYRRLKNGZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-4-(3-fluorobenzyl)-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): 2.0351617
• LogD (pH = 7.4): 2.035162
• Log P: 2.035162
• 摩尔折射率: 95.0166 cm^3
• 极化性: 35.2084 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3