1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(furan-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 613901
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2occc2)CC(CN(Cc2cc3c(OCC3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccco1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H22N2O4/c22-16-12-20(11-14-3-4-17-15(10-14)5-9-25-17)6-7-21(13-16)19(23)18-2-1-8-24-18/h1-4,8,10,16,22H,5-7,9,11-13H2
• InChIKey: NDUHEJMEIGRKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(furan-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(furan-2-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(2-furoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26727667
• LogD (pH = 7.4): 1.0334628
• Log P: 1.1549599
• 摩尔折射率: 93.7187 cm^3
• 极化性: 35.665623 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3