1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 857420
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c12C(N(C(=O)CCN3OCCCC3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)CCN1CCCCO1
• InChI: InChI=1S/C25H29N3O2/c1-18-8-2-3-9-19(18)25-24-21(20-10-4-5-11-22(20)26-24)12-16-28(25)23(29)13-15-27-14-6-7-17-30-27/h2-5,8-11,25-26H,6-7,12-17H2,1H3
• InChIKey: WCLXTUQINXIUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 1-(2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6446097
• LogD (pH = 7.4): 3.645216
• Log P: 3.6452239
• 摩尔折射率: 119.0911 cm^3
• 极化性: 47.300922 Å^3
• 极化表面积: 48.57 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: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.83
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4