N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 412692
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1cc3c(OCCO3)cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)c2ccc3c(c2)OCCO3)Cc2c(O1)cccc2
• InChI: InChI=1S/C27H28N2O5/c1-31-23-9-5-3-7-21(23)26-18-29(17-20-6-2-4-8-22(20)34-26)13-12-28-27(30)19-10-11-24-25(16-19)33-15-14-32-24/h2-11,16,26H,12-15,17-18H2,1H3,(H,28,30)
• InChIKey: SIAYXPACFAWEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.683115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9716097
• LogD (pH = 7.4): 3.4162679
• Log P: 3.601185
• 摩尔折射率: 128.8624 cm^3
• 极化性: 49.847218 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: 4.82
• LOG S: -5.38
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5