N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 520184
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C23H26N2O3/c1-14-5-6-15(2)23-22(14)18(16(3)25-23)12-21(26)24-13-17-7-8-19-20(11-17)28-10-4-9-27-19/h5-8,11,25H,4,9-10,12-13H2,1-3H3,(H,24,26)
• InChIKey: OVEVFWVYGZTVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.489691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.650459
• LogD (pH = 7.4): 3.650459
• Log P: 3.650459
• 摩尔折射率: 110.8385 cm^3
• 极化性: 43.30165 Å^3
• 极化表面积: 63.35 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: 2
• Log P: 3.72
• LOG S: -5.14
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 4