8-methoxy-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase编号: 404529
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: n1c(csc1CCNC1Cc2c(OC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2S/c1-24-19-9-5-8-16-12-17(13-25-21(16)19)22-11-10-20-23-18(14-26-20)15-6-3-2-4-7-15/h2-9,14,17,22H,10-13H2,1H3
• InChIKey: LGTKYXLMGMMOAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC传统名: 8-methoxy-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• 别名: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0016382
• LogD (pH = 7.4): 2.3070378
• Log P: 4.119676
• 摩尔折射率: 103.3002 cm^3
• 极化性: 41.698044 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.68
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 5