3-(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]propanamide

• ChemBase编号: 422410
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c12c(OC(CN(C1)CCNC(=O)CCc1cc(c(cc1)OC)OC)C)ccc(c2)C
• Canonical SMILES: COc1cc(CCC(=O)NCCN2CC(C)Oc3c(C2)cc(C)cc3)ccc1OC
• InChI: InChI=1S/C24H32N2O4/c1-17-5-8-21-20(13-17)16-26(15-18(2)30-21)12-11-25-24(27)10-7-19-6-9-22(28-3)23(14-19)29-4/h5-6,8-9,13-14,18H,7,10-12,15-16H2,1-4H3,(H,25,27)
• InChIKey: UMJUBJWDJABNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.555264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.612263
• LogD (pH = 7.4): 3.2031233
• Log P: 3.5008714
• 摩尔折射率: 118.1978 cm^3
• 极化性: 45.9738 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: 3.89
• LOG S: -4.07
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6