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

• ChemBase编号: 757529
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(nc(cc1C)C)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-14-11-15(2)22(21-14)9-7-19(23)20-13-16-8-10-24-18-6-4-3-5-17(18)12-16/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,20,23)
• InChIKey: QZXQRLFVVLFARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.588594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0522077
• LogD (pH = 7.4): 2.0552003
• Log P: 2.0552385
• 摩尔折射率: 105.3773 cm^3
• 极化性: 36.14015 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: 2.9
• LOG S: -4.06
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5