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

• ChemBase编号: 825307
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)22(11-17-20-8-9-21(17)3)19(23)15-10-14-6-5-7-16(24-4)18(14)25-12-15/h5-9,13,15H,10-12H2,1-4H3
• InChIKey: AKUMQDOAVFBILH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2890702
• LogD (pH = 7.4): 1.8199899
• Log P: 1.8376505
• 摩尔折射率: 95.555 cm^3
• 极化性: 36.908287 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.18
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5