1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one

• ChemBase编号: 369095
• 分子式: C32H31NO5
• 平均质量: 509.59224
• 单一同位素质量: 509.2202231
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1ccccc1)c1ccccc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C32H31NO5/c1-35-27-15-14-24(19-28(27)36-2)25-18-26-21-33(16-17-38-31(26)29(20-25)37-3)32(34)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18-20,30H,16-17,21H2,1-3H3
• InChIKey: YOERJDMKKSESJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-diphenylethanone
• 别名: 7-(3,4-dimethoxyphenyl)-4-(diphenylacetyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4976826
• LogD (pH = 7.4): 5.4976826
• Log P: 5.4976826
• 摩尔折射率: 147.2833 cm^3
• 极化性: 58.394737 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.23
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4