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

• ChemBase编号: 857247
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1n(c(cc1C)C)CCCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(NCC1CCOc2c(C1)cccc2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-12-16(2)23(22-15)10-5-8-20(24)21-14-17-9-11-25-19-7-4-3-6-18(19)13-17/h3-4,6-7,12,17H,5,8-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: HRXXLFQEDYMSSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.662623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.340838
• LogD (pH = 7.4): 2.343861
• Log P: 2.3438997
• 摩尔折射率: 110.1323 cm^3
• 极化性: 37.981483 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.35
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6