N-[1-(1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 486341
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2c3oc4c(c3ccc2)cccc4)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C26H28N4O3/c31-26(19-11-15-32-17-19)28-24-8-12-27-30(24)20-9-13-29(14-10-20)16-18-4-3-6-22-21-5-1-2-7-23(21)33-25(18)22/h1-8,12,19-20H,9-11,13-17H2,(H,28,31)
• InChIKey: BHABHDGDQIBJIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-{1-[1-(dibenzo[b,d]furan-4-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5546825
• LogD (pH = 7.4): 0.83523494
• Log P: 2.7897325
• 摩尔折射率: 138.3059 cm^3
• 极化性: 50.774364 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.51
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5