N-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)phenyl]acetamide

• ChemBase编号: 446419
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H27N3O3/c1-14(22)19-16-5-3-15(4-6-16)11-20-7-2-8-21(10-9-20)17-12-24-13-18(17)23/h3-6,17-18,23H,2,7-13H2,1H3,(H,19,22)/t17-,18-/m0/s1
• InChIKey: KUYNJEUNTBTFSD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}methyl)phenyl]acetamide
• 别名: N-[4-({4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepan-1-yl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.649174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8809516
• LogD (pH = 7.4): -1.1315405
• Log P: 0.27036396
• 摩尔折射率: 95.0864 cm^3
• 极化性: 36.528824 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.09
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4