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

• ChemBase编号: 855485
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NCC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-4-16-15(10-20-21-16)18(22)19-9-12-7-13-5-6-14(23-2)8-17(13)24-11-12/h5-6,8,10,12H,3-4,7,9,11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FERZVSGEVZMGQU-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-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.610491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2588546
• LogD (pH = 7.4): 2.258742
• Log P: 2.2590094
• 摩尔折射率: 92.4751 cm^3
• 极化性: 34.85783 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: 3.04
• LOG S: -4.2
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6