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

• ChemBase编号: 428422
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-12-16(13(2)21-20-12)7-9-19-18(22)15-8-10-23-17-6-4-3-5-14(17)11-15/h3-6,15H,7-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LWBTVMCUKLYNSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.028935
• LogD (pH = 7.4): 2.0322852
• Log P: 2.0323281
• 摩尔折射率: 90.7878 cm^3
• 极化性: 34.297993 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.52
• LOG S: -3.64
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4