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

• ChemBase编号: 783447
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1cn(cc1)CCCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)CCCn1cncc1
• InChI: InChI=1S/C17H21N3O2/c21-17(6-3-8-20-9-7-18-13-20)19-11-14-10-15-4-1-2-5-16(15)22-12-14/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,19,21)
• InChIKey: CGFIHFNDVFYXLZ-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-imidazol-1-yl)butanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4-(imidazol-1-yl)butanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.544698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75443786
• LogD (pH = 7.4): 1.218604
• Log P: 1.2873023
• 摩尔折射率: 84.6394 cm^3
• 极化性: 32.623196 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.39
• LOG S: -2.57
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6