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

• ChemBase编号: 444825
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1n(cc(c1)Cl)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1ncc(c1)Cl)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18ClN3O2/c17-14-9-19-20(10-14)6-5-16(21)18-8-12-7-13-3-1-2-4-15(13)22-11-12/h1-4,9-10,12H,5-8,11H2,(H,18,21)
• InChIKey: CZVBQWNHVNUJAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.925325
• LogD (pH = 7.4): 1.9253396
• Log P: 1.9253398
• 摩尔折射率: 95.7411 cm^3
• 极化性: 32.699142 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: 2.5
• LOG S: -3.67
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5