3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 603001
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1nc(cc1C)C)c1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-17-12-18(2)28(26-17)9-8-24(29)27-10-11-32-25-21(16-27)13-20(15-23(25)31-4)19-6-5-7-22(14-19)30-3/h5-7,12-15H,8-11,16H2,1-4H3
• InChIKey: DSTAKUUHUAENJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-9-methoxy-7-(3-methoxyphenyl)-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): 2.8115718
• LogD (pH = 7.4): 2.8145645
• Log P: 2.8146026
• 摩尔折射率: 134.2716 cm^3
• 极化性: 48.433205 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.19
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4