4-(cyclopropylmethyl)-1-[(3-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 355076
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C(=O)CCN(Cc2c(ccs2)C)CC1C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1sccc1C)C
• InChI: InChI=1S/C18H28N2OS/c1-13(2)16-11-19(12-17-14(3)7-9-22-17)8-6-18(21)20(16)10-15-4-5-15/h7,9,13,15-16H,4-6,8,10-12H2,1-3H3
• InChIKey: BHVQJFFUZSUMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(3-methylthiophen-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(3-methyl-2-thienyl)methyl]-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): 0.53843033
• LogD (pH = 7.4): 2.222448
• Log P: 3.6094735
• 摩尔折射率: 92.3188 cm^3
• 极化性: 35.95069 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: 3.56
• LOG S: -4.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5