1-[2-(piperazin-1-yl)ethyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 627066
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O2/c27-20(18-15-26(24-23-18)11-10-25-8-6-21-7-9-25)22-14-16-5-12-28-19-4-2-1-3-17(19)13-16/h1-4,15-16,21H,5-14H2,(H,22,27)
• InChIKey: QYBQXXSGIRPLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperazin-1-yl)ethyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperazin-1-yl)ethyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperazin-1-ylethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9920933
• LogD (pH = 7.4): -0.6695832
• Log P: 1.1545845
• 摩尔折射率: 118.8678 cm^3
• 极化性: 41.156025 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.8
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6