2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(quinolin-3-ylmethyl)acetamide

• ChemBase编号: 598632
• 分子式: C28H27N3O3
• 平均质量: 453.53228
• 单一同位素质量: 453.20524174
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCc1cc3c(nc1)cccc3)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCc2cnc3c(c2)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C28H27N3O3/c1-33-26-13-7-4-10-23(26)27-18-31(17-22-9-3-6-12-25(22)34-27)19-28(32)30-16-20-14-21-8-2-5-11-24(21)29-15-20/h2-15,27H,16-19H2,1H3,(H,30,32)
• InChIKey: SYNSRBLRQBLUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(quinolin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(quinolin-3-ylmethyl)acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(3-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.113435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9401152
• LogD (pH = 7.4): 3.9376187
• Log P: 3.98886
• 摩尔折射率: 131.1783 cm^3
• 极化性: 52.403862 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.51
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5