N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 505262
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H26N4O5/c30-23(26-16-25(8-10-32-11-9-25)19-4-2-1-3-5-19)15-29-14-20(13-27-29)28-24(31)18-6-7-21-22(12-18)34-17-33-21/h1-7,12-14H,8-11,15-17H2,(H,26,30)(H,28,31)
• InChIKey: FMPKCINMAIIHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[1-({[(4-phenyloxan-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[1-(2-oxo-2-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}ethyl)-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9445156
• LogD (pH = 7.4): 1.944532
• Log P: 1.9445326
• 摩尔折射率: 136.8519 cm^3
• 极化性: 47.74144 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.73
• LOG S: -4.43
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7