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

• ChemBase编号: 788355
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1cc(N2CCOCC2)ccc1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c25-22(19-5-3-6-20(15-19)24-9-12-26-13-10-24)23-16-17-8-11-27-21-7-2-1-4-18(21)14-17/h1-7,15,17H,8-14,16H2,(H,23,25)
• InChIKey: WBZLVSMVXMPZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1285746
• LogD (pH = 7.4): 3.1285772
• Log P: 3.1285772
• 摩尔折射率: 106.708 cm^3
• 极化性: 40.37563 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: 0.95
• LOG S: -2.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4