2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 396311
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H22N4O3/c1-11-5-16(18)21(20-11)9-17(22)19-8-12-6-13-3-4-14(23-2)7-15(13)24-10-12/h3-5,7,12H,6,8-10,18H2,1-2H3,(H,19,22)
• InChIKey: LROPXKXSPHRXMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.931145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29549477
• LogD (pH = 7.4): 0.318051
• Log P: 0.31834632
• 摩尔折射率: 101.2453 cm^3
• 极化性: 34.374054 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.49
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5