1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 595799
• 分子式: C27H30N2O7
• 平均质量: 494.5363
• 单一同位素质量: 494.20530131
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C27H30N2O7/c1-31-21-11-17(12-22(32-2)27(21)35-5)13-25(30)29-9-10-36-26-19(16-29)14-18(15-23(26)33-3)20-7-6-8-24(28-20)34-4/h6-8,11-12,14-15H,9-10,13,16H2,1-5H3
• InChIKey: BTGOFTDTTUXASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.2678814
• LogD (pH = 7.4): 3.268181
• Log P: 3.268185
• 摩尔折射率: 133.3248 cm^3
• 极化性: 52.93034 Å^3
• 极化表面积: 88.58 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: 8
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.56
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 3