N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 525284
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1n(ccc1C)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-13-6-8-20(19-13)9-7-17(21)18-11-14-10-15-4-2-3-5-16(15)22-12-14/h2-6,8,14H,7,9-12H2,1H3,(H,18,21)
• InChIKey: WRLBBNQDSZEVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.466003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4515903
• LogD (pH = 7.4): 1.4526517
• Log P: 1.4526652
• 摩尔折射率: 95.5278 cm^3
• 极化性: 32.537544 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.1
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5