2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 629921
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: C(=O)(N1C(C(=O)NCC1)c1cc(F)ccc1)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H20FN3O4/c1-12-9-16-17(28-8-7-27-16)11-15(12)23-20(26)24-6-5-22-19(25)18(24)13-3-2-4-14(21)10-13/h2-4,9-11,18H,5-8H2,1H3,(H,22,25)(H,23,26)
• InChIKey: ZZFSAGBLZMAKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-(3-fluorophenyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.778078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1536398
• LogD (pH = 7.4): 2.1536381
• Log P: 2.1536398
• 摩尔折射率: 100.7985 cm^3
• 极化性: 37.75702 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.06
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 2