N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 737477
• 分子式: C28H32N2O5
• 平均质量: 476.56408
• 单一同位素质量: 476.23112213
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NCC(COc1cc(OC)ccc1)O)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1)O
• InChI: InChI=1S/C28H32N2O5/c1-33-24-11-7-12-25(16-24)34-20-23(31)17-29-28(32)14-15-30-18-22-10-5-6-13-26(22)35-27(19-30)21-8-3-2-4-9-21/h2-13,16,23,27,31H,14-15,17-20H2,1H3,(H,29,32)
• InChIKey: ARNUQRQSDKFAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.047034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41621584
• LogD (pH = 7.4): 2.1511767
• Log P: 3.3574595
• 摩尔折射率: 133.8585 cm^3
• 极化性: 52.578773 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.35
• LOG S: -4.61
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9