N-({4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]azepan-4-yl}methyl)morpholine-4-carboxamide

• ChemBase编号: 826012
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCOCC1)NCC1(CCN(C/C=C/c2ccccc2)CCC1)O
• Canonical SMILES: O=C(N1CCOCC1)NCC1(O)CCCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-20(24-14-16-27-17-15-24)22-18-21(26)9-5-12-23(13-10-21)11-4-8-19-6-2-1-3-7-19/h1-4,6-8,26H,5,9-18H2,(H,22,25)/b8-4+
• InChIKey: IUMJEVRXAFIWNC-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]azepan-4-yl}methyl)morpholine-4-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]azepan-4-yl}methyl)morpholine-4-carboxamide
• 别名: N-({4-hydroxy-1-[(2E)-3-phenyl-2-propen-1-yl]-4-azepanyl}methyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.302365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7606577
• LogD (pH = 7.4): -0.031860504
• Log P: 1.2009182
• 摩尔折射率: 108.116 cm^3
• 极化性: 41.50848 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.98
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5