N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 403759
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-12-16(13(2)21-20-12)7-8-18(22)19-10-14-9-15-5-3-4-6-17(15)23-11-14/h3-6,14H,7-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: DJVDHXHYOMLCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.033599
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8924447
• LogD (pH = 7.4): 1.8958281
• Log P: 1.8958714
• 摩尔折射率: 90.5861 cm^3
• 极化性: 34.29812 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.44
• LOG S: -3.57
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5