1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 756286
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(=O)CCN(Cc2n(C3CC3)cnc2)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cncn1C1CC1)C
• InChI: InChI=1S/C22H29FN4O/c1-16(2)21-14-25(13-20-11-24-15-27(20)19-7-8-19)10-9-22(28)26(21)12-17-3-5-18(23)6-4-17/h3-6,11,15-16,19,21H,7-10,12-14H2,1-2H3
• InChIKey: WVVOVPVNEIWBMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[(3-cyclopropylimidazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8408753
• LogD (pH = 7.4): 2.3510063
• Log P: 2.7605402
• 摩尔折射率: 108.2149 cm^3
• 极化性: 41.522865 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6