(2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 423085
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: n1(c(c(cn1)C(NCc1cc2c(OCC2)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H25N3O/c1-17(26-15-19-10-11-25-21(14-19)12-13-29-25)23-16-27-28(18(23)2)24-9-5-7-20-6-3-4-8-22(20)24/h3-11,14,16-17,26H,12-13,15H2,1-2H3
• InChIKey: LSSKFRCSGAMWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl){1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9804497
• LogD (pH = 7.4): 3.6312945
• Log P: 4.8297167
• 摩尔折射率: 118.0718 cm^3
• 极化性: 46.988018 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.89
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5