N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 506844
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCC1CNCCOC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCC1CNCCOC1
• InChI: InChI=1S/C19H27N3O2/c1-12-4-5-13(2)19-18(12)16(14(3)22-19)8-17(23)21-10-15-9-20-6-7-24-11-15/h4-5,15,20,22H,6-11H2,1-3H3,(H,21,23)
• InChIKey: CZMLMLHHLNRPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(1,4-oxazepan-6-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.032099
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3595608
• LogD (pH = 7.4): -0.32418427
• Log P: 1.8237756
• 摩尔折射率: 96.7594 cm^3
• 极化性: 38.25978 Å^3
• 极化表面积: 66.15 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: 3
• Log P: 1.19
• LOG S: -2.62
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4