1-(furan-2-ylmethyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 482039
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)C1CN(Cc3occc3)CCC1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c25-19(14-5-3-9-24(12-14)13-15-6-4-10-27-15)21-11-18-16-7-1-2-8-17(16)20(26)23-22-18/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,25)(H,23,26)
• InChIKey: YGPFMSHSWTZJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.035333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8099684
• LogD (pH = 7.4): -0.08299052
• Log P: 1.1570039
• 摩尔折射率: 101.3756 cm^3
• 极化性: 38.20209 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5