1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 450445
• 分子式: C27H26ClN3O3S
• 平均质量: 508.03164
• 单一同位素质量: 507.13834039
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C27H26ClN3O3S/c1-19-5-8-31(29-19)9-6-26(32)30-10-11-33-27-23(16-30)13-22(21-3-2-4-24(28)14-21)15-25(27)34-17-20-7-12-35-18-20/h2-5,7-8,12-15,18H,6,9-11,16-17H2,1H3
• InChIKey: KQOMXOCKUGAJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-9-(3-thienylmethoxy)-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): 4.8805976
• LogD (pH = 7.4): 4.881659
• Log P: 4.8816724
• 摩尔折射率: 149.1819 cm^3
• 极化性: 54.255558 Å^3
• 极化表面积: 56.59 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: 5.91
• LOG S: -7.51
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7