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

• ChemBase编号: 446900
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(ncc1)C)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(CCn1ccnc1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-13-18-7-9-20(13)8-6-17(21)19-11-14-10-15-4-2-3-5-16(15)22-12-14/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,19,21)
• InChIKey: WILIOIDXEHEBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10923571
• LogD (pH = 7.4): 0.87799114
• Log P: 1.1217058
• 摩尔折射率: 84.3251 cm^3
• 极化性: 32.546146 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: 1.26
• LOG S: -2.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5