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

• ChemBase编号: 829660
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(nccc1CCC(=O)NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c1-21-16(8-10-20-21)6-7-18(22)19-13-14-9-11-23-17-5-3-2-4-15(17)12-14/h2-5,8,10,14H,6-7,9,11-13H2,1H3,(H,19,22)
• InChIKey: OXGDQEAPYUUKML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5364275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8556023
• LogD (pH = 7.4): 1.8557202
• Log P: 1.8557216
• 摩尔折射率: 100.7922 cm^3
• 极化性: 34.376564 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: 1.79
• LOG S: -3.01
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5