5-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-1-[(3-methylphenyl)methyl]azepan-2-one

• ChemBase编号: 462891
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCC(N(Cc2onc(c2)C)C)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CCC1=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15-5-4-6-17(11-15)13-23-10-9-18(7-8-20(23)24)22(3)14-19-12-16(2)21-25-19/h4-6,11-12,18H,7-10,13-14H2,1-3H3
• InChIKey: MBMNVRRZMDKCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-1-[(3-methylphenyl)methyl]azepan-2-one
• IUPAC传统名: 5-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-1-[(3-methylphenyl)methyl]azepan-2-one
• 别名: 1-(3-methylbenzyl)-5-{methyl[(3-methyl-5-isoxazolyl)methyl]amino}-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.70817804
• LogD (pH = 7.4): 1.0443897
• Log P: 2.1607225
• 摩尔折射率: 99.8867 cm^3
• 极化性: 38.004097 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.55
• LOG S: -2.35
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5