4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 594121
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26FN3O3/c1-14-16-10-15(21)4-5-17(16)22-18(14)19(25)24-8-9-27-13-20(26,12-24)11-23-6-2-3-7-23/h4-5,10,22,26H,2-3,6-9,11-13H2,1H3
• InChIKey: SWTHQBCFMLOCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.77
• LOG S: -3.03
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.8188055
• LogD (pH = 7.4): -0.29498816
• Log P: 1.4455
• 摩尔折射率: 101.6381 cm^3
• 极化性: 39.597904 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.084449
• 质子受体: 4
• 质子供体: 2