1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane

• ChemBase编号: 447634
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c26-22(20-8-14-27-21-7-2-1-6-19(21)15-20)25-11-4-10-24(12-13-25)17-18-5-3-9-23-16-18/h1-3,5-7,9,16,20H,4,8,10-15,17H2
• InChIKey: YSNUHQSNNVOLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1,4-diazepane
• 别名: 1-(pyridin-3-ylmethyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15146843
• LogD (pH = 7.4): 1.7333453
• Log P: 2.0216343
• 摩尔折射率: 106.2595 cm^3
• 极化性: 41.232334 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3