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

• ChemBase编号: 509515
• 分子式: C31H31NO5S
• 平均质量: 529.64654
• 单一同位素质量: 529.1922941
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C(=O)CCc2c(OC)cccc2)C3)csc2c1cccc2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2OC1CCOC1)c1csc2c1cccc2
• InChI: InChI=1S/C31H31NO5S/c1-34-27-8-4-2-6-21(27)10-11-30(33)32-13-15-36-31-23(18-32)16-22(17-28(31)37-24-12-14-35-19-24)26-20-38-29-9-5-3-7-25(26)29/h2-9,16-17,20,24H,10-15,18-19H2,1H3
• InChIKey: IQKRTALMZUMUKF-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-(2-methoxyphenyl)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-(2-methoxyphenyl)propan-1-one
• 别名: 7-(1-benzothien-3-yl)-4-[3-(2-methoxyphenyl)propanoyl]-9-(tetrahydro-3-furanyloxy)-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): 5.200383
• LogD (pH = 7.4): 5.200383
• Log P: 5.200383
• 摩尔折射率: 147.7018 cm^3
• 极化性: 59.76898 Å^3
• 极化表面积: 57.23 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: 5.35
• LOG S: -6.54
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6