1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 454097
• 分子式: C31H31NO4S
• 平均质量: 513.64714
• 单一同位素质量: 513.19737948
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)CCc2ccc(cc2)C)C3)csc2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C31H31NO4S/c1-21-6-8-22(9-7-21)10-11-30(33)32-13-15-35-31-24(18-32)16-23(17-28(31)36-25-12-14-34-19-25)27-20-37-29-5-3-2-4-26(27)29/h2-9,16-17,20,25H,10-15,18-19H2,1H3
• InChIKey: XOQISCMFQUWEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-[3-(4-methylphenyl)propanoyl]-9-(tetrahydro-3-furanyloxy)-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): 5.8714757
• LogD (pH = 7.4): 5.8714757
• Log P: 5.8714757
• 摩尔折射率: 146.2798 cm^3
• 极化性: 59.03517 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.93
• LOG S: -7.2
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6