3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide

• ChemBase编号: 316501
• 分子式: C23H29ClN2O5
• 平均质量: 448.93976
• 单一同位素质量: 448.17649972
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1cc(c(c(c1)OC)OC)OC)C)ccc(c2)Cl
• Canonical SMILES: COc1cc(CNC(=O)CCN2CC(C)Oc3c(C2)cc(Cl)cc3)cc(c1OC)OC
• InChI: InChI=1S/C23H29ClN2O5/c1-15-13-26(14-17-11-18(24)5-6-19(17)31-15)8-7-22(27)25-12-16-9-20(28-2)23(30-4)21(10-16)29-3/h5-6,9-11,15H,7-8,12-14H2,1-4H3,(H,25,27)
• InChIKey: DPAFZEHWSNNSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
• 别名: 3-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(3,4,5-trimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.561717
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0301105
• LogD (pH = 7.4): 2.6535995
• Log P: 2.989255
• 摩尔折射率: 119.8236 cm^3
• 极化性: 46.772144 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.92
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5