1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 564236
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-19-6-4-5-17-15-18(16-27-20(17)19)21(25)24-13-11-23(12-14-24)10-9-22-7-2-3-8-22/h2-8,18H,9-16H2,1H3
• InChIKey: NYAZJKLERKJMMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 摩尔折射率: 104.3911 cm^3
• 极化性: 40.437317 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36782232
• LogD (pH = 7.4): 1.8831679
• Log P: 2.1138225

Provided by Chembridge

• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.09