N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 387799
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H21N3O2/c1-21(10-15-9-16(20-19-15)12-6-7-12)18(22)14-8-13-4-2-3-5-17(13)23-11-14/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,19,20)
• InChIKey: UQEIAZXJKOVZNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylchromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0524316
• LogD (pH = 7.4): 2.0525513
• Log P: 2.052553
• 摩尔折射率: 88.2542 cm^3
• 极化性: 33.64936 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4