4-(cyclopropylmethyl)-1-(3-methylfuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 604056
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(CN(C(=O)c2c(cco2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C18H26N2O3/c1-12(2)15-11-19(18(22)17-13(3)7-9-23-17)8-6-16(21)20(15)10-14-4-5-14/h7,9,12,14-15H,4-6,8,10-11H2,1-3H3
• InChIKey: GMSPDENKOJYEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(3-methylfuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(3-methyl-2-furoyl)-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): 2.1134338
• LogD (pH = 7.4): 2.1134343
• Log P: 2.1134343
• 摩尔折射率: 88.1489 cm^3
• 极化性: 33.668907 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.6
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4