N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 376967
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C2(CNC(=O)C3Cc4c(OCC3)cccc4)CCCCC2)CCOCC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C22H32N2O3/c25-21(19-8-13-27-20-7-3-2-6-18(20)16-19)23-17-22(9-4-1-5-10-22)24-11-14-26-15-12-24/h2-3,6-7,19H,1,4-5,8-17H2,(H,23,25)
• InChIKey: VYTYZEGAISFDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.716432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0727876
• LogD (pH = 7.4): 2.6364663
• Log P: 2.9072616
• 摩尔折射率: 105.989 cm^3
• 极化性: 41.708183 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4