3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propanamide

• ChemBase编号: 489243
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H27N3O2/c19-18(22)5-7-20-8-10-21(11-9-20)14-15-6-12-23-17-4-2-1-3-16(17)13-15/h1-4,15H,5-14H2,(H2,19,22)
• InChIKey: RFQFIJVGMMSLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propanamide
• IUPAC传统名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propanamide
• 别名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.431334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0537562
• LogD (pH = 7.4): -0.44599122
• Log P: 1.1368141
• 摩尔折射率: 91.8162 cm^3
• 极化性: 35.83043 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5