6-(benzyloxy)-4-cyclopentyl-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 733113
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccccc1)C1CCCC1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccc1)C1CCCC1
• InChI: InChI=1S/C23H34N2O3/c26-23-17-24(21-8-4-5-9-21)15-22(28-18-20-6-2-1-3-7-20)16-25(23)14-19-10-12-27-13-11-19/h1-3,6-7,19,21-22H,4-5,8-18H2
• InChIKey: DVFMTMRHXHQYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-cyclopentyl-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-cyclopentyl-1-(oxan-4-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-cyclopentyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-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): 0.32154953
• LogD (pH = 7.4): 2.0637941
• Log P: 2.6507907
• 摩尔折射率: 110.7523 cm^3
• 极化性: 43.563225 Å^3
• 极化表面积: 42.01 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: 4.27
• LOG S: -1.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6