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

• ChemBase编号: 820574
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)22-21-13)7-5-10-20-19(23)16-9-11-24-18-8-4-3-6-15(18)12-16/h3-4,6,8,16H,5,7,9-12H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: JHCQHNJCDZBTME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.039774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4734519
• LogD (pH = 7.4): 2.4768534
• Log P: 2.4768968
• 摩尔折射率: 95.3888 cm^3
• 极化性: 36.138905 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.12
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5