2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 744010
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCOCC1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H28FN3O3/c1-15-18(17-4-2-5-19(22)21(17)23-15)12-20(26)25-6-3-9-28-16(14-25)13-24-7-10-27-11-8-24/h2,4-5,16,23H,3,6-14H2,1H3
• InChIKey: BPWCLNTVYYUWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-[2-(4-morpholinylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4688157
• LogD (pH = 7.4): 1.3549614
• Log P: 1.3937993
• 摩尔折射率: 106.1375 cm^3
• 极化性: 41.714516 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.41
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 4