4-(2,3-dihydro-1H-inden-2-yl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 639812
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN(C2Cc3c(C2)cccc3)CC(C1)OC)Cc1cnccc1
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-26-20-13-23(19-9-17-6-2-3-7-18(17)10-19)15-21(25)24(14-20)12-16-5-4-8-22-11-16/h2-8,11,19-20H,9-10,12-15H2,1H3
• InChIKey: MAYNUFRVFJBRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 4-(2,3-dihydro-1H-inden-2-yl)-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32850617
• LogD (pH = 7.4): 1.3753209
• Log P: 1.7694196
• 摩尔折射率: 101.2361 cm^3
• 极化性: 39.249367 Å^3
• 极化表面积: 45.67 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: 2.69
• LOG S: -0.95
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3