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

• ChemBase编号: 755384
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(N1CCOCC1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O3/c19-16(18-6-9-20-10-7-18)17-12-13-5-8-21-15-4-2-1-3-14(15)11-13/h1-4,13H,5-12H2,(H,17,19)
• InChIKey: XXFMHMDAFQJMHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.18458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2801654
• LogD (pH = 7.4): 1.2801656
• Log P: 1.2801656
• 摩尔折射率: 80.079 cm^3
• 极化性: 31.007845 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2