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

• ChemBase编号: 695197
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(ccn1)CCC)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCCn1ccnc1CNC(=O)C1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H23N3O3/c1-3-7-21-8-6-19-17(21)11-20-18(22)14-9-13-4-5-15(23-2)10-16(13)24-12-14/h4-6,8,10,14H,3,7,9,11-12H2,1-2H3,(H,20,22)
• InChIKey: WJQMYQJWLBMGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-[(1-propyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-[(1-propylimidazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[(1-propyl-1H-imidazol-2-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.193959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1834738
• LogD (pH = 7.4): 1.7031151
• Log P: 1.7199218
• 摩尔折射率: 90.7635 cm^3
• 极化性: 35.068424 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 1.58
• LOG S: -2.95
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6