4-[(3S,4R)-4-hydroxyoxolan-3-yl]-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1,4-diazepane-1-carboxamide

• ChemBase编号: 628750
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H29N3O4/c1-15(2)12-27-17-6-3-5-16(11-17)21-20(25)23-8-4-7-22(9-10-23)18-13-26-14-19(18)24/h3,5-6,11,18-19,24H,1,4,7-10,12-14H2,2H3,(H,21,25)/t18-,19-/m0/s1
• InChIKey: STYMHMZTCYOZIS-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.924254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58390146
• LogD (pH = 7.4): 0.9844932
• Log P: 1.2597136
• 摩尔折射率: 104.9217 cm^3
• 极化性: 40.269577 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5