4-(cyclopropylmethyl)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 600002
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1cc(=O)c(co1)OC)CC1CC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H28N2O4/c1-13(2)16-11-20(7-6-19(23)21(16)9-14-4-5-14)10-15-8-17(22)18(24-3)12-25-15/h8,12-14,16H,4-7,9-11H2,1-3H3
• InChIKey: NZWZDLNGJSGSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(5-methoxy-4-oxopyran-2-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6017862
• LogD (pH = 7.4): 1.5442483
• Log P: 1.58962
• 摩尔折射率: 97.5307 cm^3
• 极化性: 37.262527 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.44
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6