1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 728466
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c25-19(17-5-12-26-18-4-2-1-3-16(18)13-17)23-9-6-22(7-10-23)8-11-24-15-20-14-21-24/h1-4,14-15,17H,5-13H2
• InChIKey: NLSGMODFHLMIHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.017814914
• LogD (pH = 7.4): 0.9493857
• Log P: 0.9979353
• 摩尔折射率: 111.1049 cm^3
• 极化性: 37.98754 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4