4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 494835
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)CCN(Cc2ccc(SC)cc2)CC1)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H24N2OS/c1-21-16-6-4-14(5-7-16)12-18-9-8-17(20)19(11-10-18)13-15-2-3-15/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: YAWNPPQVKJWKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[4-(methylthio)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.78164804
• LogD (pH = 7.4): 2.285218
• Log P: 2.5073175
• 摩尔折射率: 89.7322 cm^3
• 极化性: 34.907715 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -1.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4