N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 481889
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H29N3O2/c1-21-10-12-22(13-11-21)9-4-8-20-19(23)17-7-14-24-18-6-3-2-5-16(18)15-17/h2-3,5-6,17H,4,7-15H2,1H3,(H,20,23)
• InChIKey: WPIVJQQLCJATPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.868958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5693332
• LogD (pH = 7.4): 0.18244891
• Log P: 1.3098022
• 摩尔折射率: 96.9262 cm^3
• 极化性: 37.74844 Å^3
• 极化表面积: 44.81 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: 1.02
• LOG S: -2.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5