1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepan-2-one

• ChemBase编号: 759937
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CN(C2Cc3c(CC2)cccc3)CC(C1)OCc1ccncc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccncc1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O3/c31-27-19-29(25-6-5-23-3-1-2-4-24(23)15-25)17-26(33-20-22-7-11-28-12-8-22)18-30(27)16-21-9-13-32-14-10-21/h1-4,7-8,11-12,21,25-26H,5-6,9-10,13-20H2
• InChIKey: VCXLSRMWHVYHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxy)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepan-2-one
• 别名: 6-(4-pyridinylmethoxy)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3863418
• LogD (pH = 7.4): 2.165664
• Log P: 2.635775
• 摩尔折射率: 129.1306 cm^3
• 极化性: 50.261536 Å^3
• 极化表面积: 54.9 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: 3.85
• LOG S: -2.38
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6