4-(morpholin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzamide

• ChemBase编号: 506309
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-22(18-5-7-20(8-6-18)24-10-13-26-14-11-24)23-16-17-9-12-27-21-4-2-1-3-19(21)15-17/h1-8,17H,9-16H2,(H,23,25)
• InChIKey: YATWLMHCFNQCGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1285756
• LogD (pH = 7.4): 3.1285772
• Log P: 3.1285772
• 摩尔折射率: 106.708 cm^3
• 极化性: 40.37482 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4