3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 531555
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C21H30N2O3/c1-14(2)17-12-23(10-4-9-22(17)11-15-7-8-15)21(25)16-13-26-19-6-3-5-18(24)20(16)19/h13-15,17H,3-12H2,1-2H3
• InChIKey: FCUFEDHUAJVLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 15.038274
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38071945
• LogD (pH = 7.4): 1.374366
• Log P: 2.475183
• 摩尔折射率: 102.0153 cm^3
• 极化性: 38.897133 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4