N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 767681
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ccn1)C)CN1CCC(NC(=O)c2cc3c(OCCC3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NC1CCCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-9-22-20(24)15-25-10-2-5-18(8-11-25)23-21(26)17-6-7-19-16(14-17)4-3-13-27-19/h6-7,9,12,14,18H,2-5,8,10-11,13,15H2,1H3,(H,23,26)
• InChIKey: BLYRAILVSCEDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]azepan-4-yl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-{1-[(1-methylimidazol-2-yl)methyl]azepan-4-yl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-azepanyl}-6-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.228686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0469218
• LogD (pH = 7.4): 1.5290227
• Log P: 1.8213625
• 摩尔折射率: 106.2937 cm^3
• 极化性: 40.41081 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.88
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4