N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 535351
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c1(c(cc(cc1OC)CC(=O)NCC1Cc2c(OCC1)cccc2)OC)OC
• Canonical SMILES: COc1cc(CC(=O)NCC2CCOc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C22H27NO5/c1-25-19-11-16(12-20(26-2)22(19)27-3)13-21(24)23-14-15-8-9-28-18-7-5-4-6-17(18)10-15/h4-7,11-12,15H,8-10,13-14H2,1-3H3,(H,23,24)
• InChIKey: YDNVZGGKYNIGPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7461853
• LogD (pH = 7.4): 2.7461853
• Log P: 2.7461855
• 摩尔折射率: 106.6459 cm^3
• 极化性: 41.526463 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.35
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7