4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 499404
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCN(Cc2cc(c(cc2)OC)C)CC1)CC1CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C18H26N2O2/c1-14-11-16(5-6-17(14)22-2)12-19-8-7-18(21)20(10-9-19)13-15-3-4-15/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3
• InChIKey: SNWNBHGVYKWWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-(4-methoxy-3-methylbenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2396938
• LogD (pH = 7.4): 1.8786113
• Log P: 2.2348506
• 摩尔折射率: 88.4777 cm^3
• 极化性: 34.300518 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.48
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4