1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one

• ChemBase编号: 643812
• 分子式: C18H22F2N4O3
• 平均质量: 380.3890864
• 单一同位素质量: 380.16599702
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N4O3/c19-13-3-1-2-12(17(13)20)11-24-9-6-22-18(27)14(24)10-16(26)23-7-4-15(25)21-5-8-23/h1-3,14H,4-11H2,(H,21,25)(H,22,27)
• InChIKey: WWCLOTROIBFTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-1,4-diazepan-5-one
• 别名: 1-{[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.759409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68198365
• LogD (pH = 7.4): -0.5511553
• Log P: -0.54919535
• 摩尔折射率: 93.5468 cm^3
• 极化性: 35.625572 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -2.03
• LOG S: -1.55
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4