5-[methyl(1,2-oxazol-3-ylmethyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one

• ChemBase编号: 609851
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCC(N(Cc2nocc2)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1ccc(cc1)C)Cc1nocc1
• InChI: InChI=1S/C19H25N3O2/c1-15-3-5-16(6-4-15)13-22-11-9-18(7-8-19(22)23)21(2)14-17-10-12-24-20-17/h3-6,10,12,18H,7-9,11,13-14H2,1-2H3
• InChIKey: HSLNAPAIQTTZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(1,2-oxazol-3-ylmethyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
• IUPAC传统名: 5-[methyl(1,2-oxazol-3-ylmethyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
• 别名: 5-[(3-isoxazolylmethyl)(methyl)amino]-1-(4-methylbenzyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0377547
• LogD (pH = 7.4): 1.6808817
• Log P: 2.190823
• 摩尔折射率: 94.8955 cm^3
• 极化性: 36.242485 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: 1.29
• LOG S: -1.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5