N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 661743
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-4-14-8-16(21-20-14)18(22)19-10-12-7-13-5-6-15(23-2)9-17(13)24-11-12/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: MHVRSCUNRXSHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1788623
• LogD (pH = 7.4): 2.1773186
• Log P: 2.1790104
• 摩尔折射率: 92.3526 cm^3
• 极化性: 34.85919 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.39
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6