[(1-ethyl-1H-indol-4-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine

• ChemBase编号: 510903
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c12ccn(c1cccc2CN(C(c1ncccc1)COC)C)CC
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cccc2c1ccn2CC)C
• InChI: InChI=1S/C20H25N3O/c1-4-23-13-11-17-16(8-7-10-19(17)23)14-22(2)20(15-24-3)18-9-5-6-12-21-18/h5-13,20H,4,14-15H2,1-3H3
• InChIKey: UXWNVSRMQVNYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-indol-4-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• IUPAC传统名: [(1-ethylindol-4-yl)methyl][2-methoxy-1-(pyridin-2-yl)ethyl]methylamine
• 别名: N-[(1-ethyl-1H-indol-4-yl)methyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4108696
• LogD (pH = 7.4): 3.0239224
• Log P: 3.347142
• 摩尔折射率: 98.0548 cm^3
• 极化性: 39.319527 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -1.39
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7