3,5-dimethyl-2-[2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole

• ChemBase编号: 564803
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-4-5-19-18(12-15)16(2)20(22-19)21(25)24-6-3-9-27-17(14-24)13-23-7-10-26-11-8-23/h4-5,12,17,22H,3,6-11,13-14H2,1-2H3
• InChIKey: BDNACFXRSJVBDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0502185
• LogD (pH = 7.4): 1.9749976
• Log P: 2.0182145
• 摩尔折射率: 106.6799 cm^3
• 极化性: 41.76578 Å^3
• 极化表面积: 57.8 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: 0.4
• LOG S: -2.25
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3