1-(oxolane-2-carbonyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane

• ChemBase编号: 690847
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c2cc(C(=O)N3CCN(C(=O)C4OCCC4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H23N5O3/c25-18(15-4-1-5-16(12-15)24-13-20-21-14-24)22-7-3-8-23(10-9-22)19(26)17-6-2-11-27-17/h1,4-5,12-14,17H,2-3,6-11H2
• InChIKey: GARPJZMDUKAICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-(oxolane-2-carbonyl)-4-[3-(1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane
• 别名: 1-(tetrahydro-2-furanylcarbonyl)-4-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940926
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34857893
• LogD (pH = 7.4): -0.34844476
• Log P: -0.34844306
• 摩尔折射率: 112.0208 cm^3
• 极化性: 38.255413 Å^3
• 极化表面积: 80.56 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: 0
• Log P: -1.09
• LOG S: -2.27
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3