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

• ChemBase编号: 716194
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(C(=O)C(CC)CC)Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)OC)CC
• InChI: InChI=1S/C23H29NO4/c1-5-16(6-2)23(25)24-10-11-28-22-19(15-24)12-18(14-21(22)27-4)17-8-7-9-20(13-17)26-3/h7-9,12-14,16H,5-6,10-11,15H2,1-4H3
• InChIKey: WQNHPFNERJYJEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one
• 别名: 4-(2-ethylbutanoyl)-9-methoxy-7-(3-methoxyphenyl)-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): 4.2768826
• LogD (pH = 7.4): 4.276883
• Log P: 4.276883
• 摩尔折射率: 109.8321 cm^3
• 极化性: 44.042255 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.07
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2