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

• ChemBase编号: 344430
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-23(19-12-15-28-21-9-5-4-8-18(21)16-19)25-14-11-22-24-13-10-20(26-22)17-6-2-1-3-7-17/h1-10,13,19H,11-12,14-16H2,(H,25,27)
• InChIKey: MEBLPWPJJKOMFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.433917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8563888
• LogD (pH = 7.4): 3.856438
• Log P: 3.8564384
• 摩尔折射率: 108.2428 cm^3
• 极化性: 43.154266 Å^3
• 极化表面积: 64.11 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: 3.27
• LOG S: -4.71
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5