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

• ChemBase编号: 828109
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(Cc2c(OC(C1)C)cccc2)CCC(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)CCN2CC(C)Oc3c(C2)cccc3)C)ccc1OC
• InChI: InChI=1S/C24H32N2O4/c1-18-16-26(17-20-7-5-6-8-21(20)30-18)14-12-24(27)25(2)13-11-19-9-10-22(28-3)23(15-19)29-4/h5-10,15,18H,11-14,16-17H2,1-4H3
• InChIKey: ICWGGEUJSCDXDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27136678
• LogD (pH = 7.4): 2.0373096
• Log P: 3.0552187
• 摩尔折射率: 118.2073 cm^3
• 极化性: 46.051617 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.78
• LOG S: -3.93
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6