N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 751815
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C19H25N3O3/c1-4-8-22-11-16(13(2)21-22)19(23)20-10-14-9-15-6-5-7-17(24-3)18(15)25-12-14/h5-7,11,14H,4,8-10,12H2,1-3H3,(H,20,23)
• InChIKey: MACSFQRXSQELOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.492611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1167755
• LogD (pH = 7.4): 2.1169093
• Log P: 2.1169112
• 摩尔折射率: 107.7358 cm^3
• 极化性: 36.61757 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.92
• LOG S: -4.2
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6