(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 506232
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c1(ncc(cn1)CNCC1c2c(CCO1)cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCC1OCCc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-16-5-4-7-19(11-16)22-24-13-17(14-25-22)12-23-15-21-20-8-3-2-6-18(20)9-10-26-21/h2-8,11,13-14,21,23H,9-10,12,15H2,1H3
• InChIKey: RWMJREYJGSHRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (3,4-dihydro-1H-isochromen-1-ylmethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2896974
• LogD (pH = 7.4): 3.0090706
• Log P: 4.1212673
• 摩尔折射率: 115.0585 cm^3
• 极化性: 40.830376 Å^3
• 极化表面积: 47.04 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: 3.35
• LOG S: -3.58
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5