4-(cyclopropylmethyl)-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 540747
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(C(=O)N2CCC(=O)N(CC3CC3)CC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C15H20N2O2S/c1-11-2-5-13(20-11)15(19)16-7-6-14(18)17(9-8-16)10-12-3-4-12/h2,5,12H,3-4,6-10H2,1H3
• InChIKey: CRCUKCBNBDKGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(5-methylthiophene-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(5-methyl-2-thienyl)carbonyl]-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): 1.7944382
• LogD (pH = 7.4): 1.7944384
• Log P: 1.7944384
• 摩尔折射率: 79.2486 cm^3
• 极化性: 29.953728 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3