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

• ChemBase编号: 342780
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1n(c(c(c1C)Cl)C)CCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H24ClN3O2/c1-13-18(20)14(2)23(22-13)10-5-9-21-19(24)16-8-11-25-17-7-4-3-6-15(17)12-16/h3-4,6-7,16H,5,8-12H2,1-2H3,(H,21,24)
• InChIKey: XDNQTBJYMCBDAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6080472
• LogD (pH = 7.4): 2.6085882
• Log P: 2.6085951
• 摩尔折射率: 110.3954 cm^3
• 极化性: 38.052326 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.67
• LOG S: -4.97
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5