3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(3-propanoylpiperidin-1-yl)propan-1-one

• ChemBase编号: 332173
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)CC)ccc(c3)OC)CC(C(=O)CC)CCC1
• Canonical SMILES: CCC1CN(CCC(=O)N2CCCC(C2)C(=O)CC)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H34N2O4/c1-4-19-16-24(14-18-13-20(28-3)8-9-22(18)29-19)12-10-23(27)25-11-6-7-17(15-25)21(26)5-2/h8-9,13,17,19H,4-7,10-12,14-16H2,1-3H3
• InChIKey: RQPWPQYXTUEVJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-(3-propanoylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(3-propanoylpiperidin-1-yl)propan-1-one
• 别名: 1-{1-[3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-3-piperidinyl}-1-propanone

理论计算性质

JChem

• Acid pKa: 19.630508
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0371242
• LogD (pH = 7.4): 2.6540258
• Log P: 2.9814575
• 摩尔折射率: 113.3064 cm^3
• 极化性: 44.334553 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.15
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4