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

• ChemBase编号: 507550
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nccc1CCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1ccnn1C
• InChI: InChI=1S/C17H21N3O2/c1-20-15(7-10-19-20)6-9-18-17(21)14-8-11-22-16-5-3-2-4-13(16)12-14/h2-5,7,10,14H,6,8-9,11-12H2,1H3,(H,18,21)
• InChIKey: RLHQWQQXAPHTDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5162537
• LogD (pH = 7.4): 1.5163709
• Log P: 1.5163724
• 摩尔折射率: 96.2505 cm^3
• 极化性: 32.536037 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4