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

• ChemBase编号: 768184
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: N1(C(=O)c2cc3c(OCC3)cc2)CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccc2c(c1)CCO2)Cc1cocc1
• InChI: InChI=1S/C19H22N2O4/c22-17-11-20(10-14-3-7-24-13-14)5-6-21(12-17)19(23)16-1-2-18-15(9-16)4-8-25-18/h1-3,7,9,13,17,22H,4-6,8,10-12H2
• InChIKey: RNISKELIQMSZMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4960375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18268311
• LogD (pH = 7.4): 1.1146315
• Log P: 1.2349588
• 摩尔折射率: 93.8412 cm^3
• 极化性: 35.657032 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: 0.98
• LOG S: -2.53
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3