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

• ChemBase编号: 825830
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)N(CCCc2n(ccn2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C19H25N3O3/c1-21-11-9-20-17(21)8-5-10-22(2)19(23)15-12-14-6-4-7-16(24-3)18(14)25-13-15/h4,6-7,9,11,15H,5,8,10,12-13H2,1-3H3
• InChIKey: AFZXUSRHOLASGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-chromanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85637975
• LogD (pH = 7.4): 1.5513903
• Log P: 1.5899415
• 摩尔折射率: 95.842 cm^3
• 极化性: 36.909477 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6