N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 652564
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: c12c(CN(CCC(=O)NCCC3(CC(OCC3)(C)C)c3ccccc3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C29H40N2O4/c1-22-19-31(20-23-10-11-25(33-4)18-26(23)35-22)16-12-27(32)30-15-13-29(24-8-6-5-7-9-24)14-17-34-28(2,3)21-29/h5-11,18,22H,12-17,19-21H2,1-4H3,(H,30,32)
• InChIKey: QNGORCMVNLPQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.698576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4700671
• LogD (pH = 7.4): 3.2288666
• Log P: 3.8954842
• 摩尔折射率: 139.0784 cm^3
• 极化性: 54.548977 Å^3
• 极化表面积: 60.03 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: 4.95
• LOG S: -4.96
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7