3-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 608698
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: c12c(OC(CN(C1)CCC(=O)NC(c1c(C)cccc1)c1ccncc1)CC)ccc(c2)OC
• Canonical SMILES: CCC1CN(CCC(=O)NC(c2ccccc2C)c2ccncc2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C28H33N3O3/c1-4-23-19-31(18-22-17-24(33-3)9-10-26(22)34-23)16-13-27(32)30-28(21-11-14-29-15-12-21)25-8-6-5-7-20(25)2/h5-12,14-15,17,23,28H,4,13,16,18-19H2,1-3H3,(H,30,32)
• InChIKey: GQKLYLYPZABQGU-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)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: 3-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(2-methylphenyl)(4-pyridinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.032181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6564614
• LogD (pH = 7.4): 3.5269022
• Log P: 4.3030643
• 摩尔折射率: 133.7835 cm^3
• 极化性: 52.151695 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.82
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6