3,5,7-trimethyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole

• ChemBase编号: 647632
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-15-11-16(2)20-19(12-15)17(3)21(23-20)22(26)25-9-6-10-27-18(14-25)13-24-7-4-5-8-24/h11-12,18,23H,4-10,13-14H2,1-3H3
• InChIKey: JYMMFEODUQESGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.053485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11663894
• LogD (pH = 7.4): 1.8159207
• Log P: 3.1559339
• 摩尔折射率: 110.1876 cm^3
• 极化性: 42.85019 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.56
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3