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

• ChemBase编号: 841518
• 分子式: C27H25ClN2O3S
• 平均质量: 493.017
• 单一同位素质量: 492.12744135
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCCN(C(=O)Cc2cn(cc2)C)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1cscc1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C27H25ClN2O3S/c1-29-7-5-19(15-29)11-26(31)30-8-9-32-27-23(16-30)12-22(21-3-2-4-24(28)13-21)14-25(27)33-17-20-6-10-34-18-20/h2-7,10,12-15,18H,8-9,11,16-17H2,1H3
• InChIKey: YPFUVSBFMIJJIM-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]-2-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1-methylpyrrol-3-yl)ethanone
• 别名: 7-(3-chlorophenyl)-4-[(1-methyl-1H-pyrrol-3-yl)acetyl]-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5487547
• LogD (pH = 7.4): 5.5487547
• Log P: 5.5487547
• 摩尔折射率: 135.8661 cm^3
• 极化性: 53.307835 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.49
• LOG S: -7.7
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6