4-(furan-2-carbonyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 362578
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: C(=O)(Nc1cc2c(cc1C)OCCO2)N1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H23N3O5/c1-14-12-17-18(28-11-10-27-17)13-15(14)21-20(25)23-6-3-5-22(7-8-23)19(24)16-4-2-9-26-16/h2,4,9,12-13H,3,5-8,10-11H2,1H3,(H,21,25)
• InChIKey: GJOIFVUQFAKTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-carbonyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(furan-2-carbonyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(2-furoyl)-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3997114
• LogD (pH = 7.4): 1.3997113
• Log P: 1.3997115
• 摩尔折射率: 103.6378 cm^3
• 极化性: 38.435066 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2