1,7-dimethyl-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole

• ChemBase编号: 594113
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-17-8-6-9-18-14-20(23(2)21(17)18)22(26)25-12-7-13-27-19(16-25)15-24-10-4-3-5-11-24/h6,8-9,14,19H,3-5,7,10-13,15-16H2,1-2H3
• InChIKey: XLEZQEIKTYEJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-indole
• IUPAC传统名: 1,7-dimethyl-2-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]indole
• 别名: 1,7-dimethyl-2-{[2-(1-piperidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13714807
• LogD (pH = 7.4): 1.599736
• Log P: 2.7973359
• 摩尔折射率: 109.6029 cm^3
• 极化性: 42.926605 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3