4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 620142
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CN(CC(C1)O)Cc1cc2c(OCC2)cc1)CCCN1C(=O)CCC1
• Canonical SMILES: OC1CN(Cc2ccc3c(c2)CCO3)CC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O4/c25-18-13-22(12-16-4-5-19-17(11-16)6-10-28-19)15-21(27)24(14-18)9-2-8-23-7-1-3-20(23)26/h4-5,11,18,25H,1-3,6-10,12-15H2
• InChIKey: JRJYBZWDXPABOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-hydroxy-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5466402
• LogD (pH = 7.4): -0.42759442
• Log P: -0.35410568
• 摩尔折射率: 106.1182 cm^3
• 极化性: 40.946537 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 1.81
• LOG S: -0.12
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6