N-(5-carbamoyl-2-methylphenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 793131
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C18H26N4O4/c1-12-3-4-13(17(19)24)9-14(12)20-18(25)22-6-2-5-21(7-8-22)15-10-26-11-16(15)23/h3-4,9,15-16,23H,2,5-8,10-11H2,1H3,(H2,19,24)(H,20,25)/t15-,16-/m0/s1
• InChIKey: UNAOZFGLOPICGC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-carbamoyl-2-methylphenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(5-carbamoyl-2-methylphenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-methylphenyl]-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.09334
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.038722
• LogD (pH = 7.4): -0.46933055
• Log P: -0.19316454
• 摩尔折射率: 99.1334 cm^3
• 极化性: 37.109005 Å^3
• 极化表面积: 108.13 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: 3
• Log P: 0.52
• LOG S: -2.29
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 3