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

• ChemBase编号: 672780
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: C1(Oc2c(CN(C1)CC(=O)NCC1OCCOC1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)NCC2OCCOC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H28N2O5/c1-27-21-9-5-3-7-19(21)22-14-25(13-17-6-2-4-8-20(17)30-22)15-23(26)24-12-18-16-28-10-11-29-18/h2-9,18,22H,10-16H2,1H3,(H,24,26)
• InChIKey: DGRYVICVEJBLGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8917761
• LogD (pH = 7.4): 1.853224
• Log P: 1.9010231
• 摩尔折射率: 112.4326 cm^3
• 极化性: 44.193283 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.1
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5