N-[4-(furan-2-yl)phenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 483453
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H25N3O4/c24-18-14-26-13-17(18)22-8-2-9-23(11-10-22)20(25)21-16-6-4-15(5-7-16)19-3-1-12-27-19/h1,3-7,12,17-18,24H,2,8-11,13-14H2,(H,21,25)/t17-,18-/m0/s1
• InChIKey: SRRQCGAWIKNCAP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.964899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6903593
• LogD (pH = 7.4): 0.87648743
• Log P: 1.1502458
• 摩尔折射率: 102.5409 cm^3
• 极化性: 40.271202 Å^3
• 极化表面积: 78.18 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: 2
• Log P: 2.57
• LOG S: -4.1
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3