N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 428378
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1[nH]c2c(c1CNC(=O)C1Cc3c(OCC1)cccc3)CCC2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N3O2/c22-18(19-11-16-14-5-3-6-15(14)20-21-16)13-8-9-23-17-7-2-1-4-12(17)10-13/h1-2,4,7,13H,3,5-6,8-11H2,(H,19,22)(H,20,21)
• InChIKey: SWOBYBHKORFVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990344
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.265874
• LogD (pH = 7.4): 2.265985
• Log P: 2.2659864
• 摩尔折射率: 88.6821 cm^3
• 极化性: 33.572395 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.47
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3