N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 422802
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(c(c1C)CCC(=O)NCC1Cc2c(OCC1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H27N3O2/c1-14-18(15(2)23(3)22-14)8-9-20(24)21-13-16-10-11-25-19-7-5-4-6-17(19)12-16/h4-7,16H,8-13H2,1-3H3,(H,21,24)
• InChIKey: SMUDQHDCEYGNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.642786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4200392
• LogD (pH = 7.4): 2.4225276
• Log P: 2.4225595
• 摩尔折射率: 110.5019 cm^3
• 极化性: 37.899506 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: 2.71
• LOG S: -4.0
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5