N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 661399
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(CCCc1nccn1C)C
• InChI: InChI=1S/C18H23N3O2/c1-20-11-9-19-17(20)8-5-10-21(2)18(22)15-12-14-6-3-4-7-16(14)23-13-15/h3-4,6-7,9,11,15H,5,8,10,12-13H2,1-2H3
• InChIKey: WQUBNBYRLABIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]chromane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.014051
• LogD (pH = 7.4): 1.7090615
• Log P: 1.7476127
• 摩尔折射率: 89.3788 cm^3
• 极化性: 34.382935 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 1.41
• LOG S: -2.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5