N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 773398
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(N1CCCC1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O2/c19-16(18-8-3-4-9-18)17-12-13-7-10-20-15-6-2-1-5-14(15)11-13/h1-2,5-6,13H,3-4,7-12H2,(H,17,19)
• InChIKey: YOMGQNMUCYIYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrrolidine-1-carboxamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.318784
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9044632
• LogD (pH = 7.4): 1.9044634
• Log P: 1.9044634
• 摩尔折射率: 78.5455 cm^3
• 极化性: 30.304064 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.76
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2