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

• ChemBase编号: 402906
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(CN(C(=O)c2cc(F)cnc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)C(=O)c1cncc(c1)F
• InChI: InChI=1S/C21H23F2N3O2/c1-14(2)19-13-25(21(28)16-9-18(23)11-24-10-16)8-7-20(27)26(19)12-15-3-5-17(22)6-4-15/h3-6,9-11,14,19H,7-8,12-13H2,1-2H3
• InChIKey: XHGRLUGUAUKNKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.299835 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5513759
• LogD (pH = 7.4): 2.5513935
• Log P: 2.5513937
• 摩尔折射率: 101.6633 cm^3

Provided by Chembridge

• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.67