1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 553012
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(CN(Cc2nc(no2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccn1C1CC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H23N5O3/c1-12-18-16(25-19-12)11-20-7-8-21(10-14(23)9-20)17(24)15-3-2-6-22(15)13-4-5-13/h2-3,6,13-14,23H,4-5,7-11H2,1H3
• InChIKey: KKVSVHOWADNLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1-cyclopropylpyrrole-2-carbonyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.495767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10980815
• LogD (pH = 7.4): 0.20770794
• Log P: 0.21371649
• 摩尔折射率: 92.8667 cm^3
• 极化性: 34.596924 Å^3
• 极化表面积: 87.63 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: 6
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.89
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4