N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 473033
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1c(cc(o1)CN(C1c2c(CCC1)cccc2)C)c1ncccc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-23(20-11-6-8-15-7-2-3-9-17(15)20)14-16-13-19(22-24-16)18-10-4-5-12-21-18/h2-5,7,9-10,12-13,20H,6,8,11,14H2,1H3
• InChIKey: LKDXRTJGTUQABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2396413
• LogD (pH = 7.4): 2.9911652
• Log P: 4.1137085
• 摩尔折射率: 94.9499 cm^3
• 极化性: 37.778618 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: 2.92
• LOG S: -3.02
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4