N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 500103
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(cc(o1)CN(C1Cc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H19N3O/c1-22(17-9-14-5-2-3-6-15(14)10-17)13-18-11-19(21-23-18)16-7-4-8-20-12-16/h2-8,11-12,17H,9-10,13H2,1H3
• InChIKey: LBZXMURXCOEWNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl(methyl)[(3-pyridin-3-ylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.03848936
• LogD (pH = 7.4): 1.6123
• Log P: 3.1273823
• 摩尔折射率: 90.8749 cm^3
• 极化性: 35.847775 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.73
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4