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

• ChemBase编号: 643169
• 分子式: C25H25NO4
• 平均质量: 403.4703
• 单一同位素质量: 403.17835829
• SMILES: c12c(c(cc(c2)c2cc(OC)ccc2)OC)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C25H25NO4/c1-28-22-10-6-9-19(15-22)20-14-21-17-26(11-12-30-25(21)23(16-20)29-2)24(27)13-18-7-4-3-5-8-18/h3-10,14-16H,11-13,17H2,1-2H3
• InChIKey: BPGXXGOPKYOBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9785633
• LogD (pH = 7.4): 3.9785633
• Log P: 3.9785633
• 摩尔折射率: 116.1506 cm^3
• 极化性: 46.27989 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.66
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3