3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

• ChemBase编号: 744050
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: c12c(OC(CN(C1)CCC(=O)NCC(COc1cc(OC)ccc1)O)C)ccc(c2)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)CCN1CC(C)Oc2c(C1)cc(C)cc2)O
• InChI: InChI=1S/C24H32N2O5/c1-17-7-8-23-19(11-17)15-26(14-18(2)31-23)10-9-24(28)25-13-20(27)16-30-22-6-4-5-21(12-22)29-3/h4-8,11-12,18,20,27H,9-10,13-16H2,1-3H3,(H,25,28)
• InChIKey: TWHNVDDEDQZRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• IUPAC传统名: 3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
• 别名: 3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.050239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31015262
• LogD (pH = 7.4): 1.4519509
• Log P: 2.5032158
• 摩尔折射率: 119.0357 cm^3
• 极化性: 46.599068 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.42
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8