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

• ChemBase编号: 401394
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CN(C2Cc3c(C2)cccc3)CC(C1)OCC1CC1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCC1CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O2/c28-24-16-26(22-10-20-5-1-2-6-21(20)11-22)14-23(29-17-18-7-8-18)15-27(24)13-19-4-3-9-25-12-19/h1-6,9,12,18,22-23H,7-8,10-11,13-17H2
• InChIKey: ZWFZBDSGRWOZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(2,3-dihydro-1H-inden-2-yl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-(2,3-dihydro-1H-inden-2-yl)-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): 0.5349061
• LogD (pH = 7.4): 2.2060692
• Log P: 2.5499969
• 摩尔折射率: 113.1781 cm^3
• 极化性: 44.047153 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6