[4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 324255
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C18H24N2O4/c1-12-17(15-8-14(23-3)4-5-16(15)19(12)2)18(22)20-6-7-24-11-13(9-20)10-21/h4-5,8,13,21H,6-7,9-11H2,1-3H3
• InChIKey: FALICKLWFICIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• IUPAC传统名: [4-(5-methoxy-1,2-dimethylindole-3-carbonyl)-1,4-oxazepan-6-yl]methanol
• 别名: {4-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78074956
• LogD (pH = 7.4): 0.78074974
• Log P: 0.78074974
• 摩尔折射率: 92.4501 cm^3
• 极化性: 36.0434 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.98
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 3