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

• ChemBase编号: 569782
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1[nH]cc(c1)CCCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H21N3O2/c21-17(7-3-4-13-10-19-20-11-13)18-9-14-8-15-5-1-2-6-16(15)22-12-14/h1-2,5-6,10-11,14H,3-4,7-9,12H2,(H,18,21)(H,19,20)
• InChIKey: NFNTZQRATMOOLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0093648
• LogD (pH = 7.4): 2.0095067
• Log P: 2.0095086
• 摩尔折射率: 85.4459 cm^3
• 极化性: 32.616077 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.11
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6