7-(1-benzothiophen-3-yl)-4-cyclopropanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 843721
• 分子式: C22H21NO3S
• 平均质量: 379.47204
• 单一同位素质量: 379.12421454
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)C2CC2)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CC1)c1csc2c1cccc2
• InChI: InChI=1S/C22H21NO3S/c1-25-19-11-15(18-13-27-20-5-3-2-4-17(18)20)10-16-12-23(8-9-26-21(16)19)22(24)14-6-7-14/h2-5,10-11,13-14H,6-9,12H2,1H3
• InChIKey: PCVNQCHBFCBMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-cyclopropanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-cyclopropanecarbonyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(cyclopropylcarbonyl)-9-methoxy-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): 3.9577157
• LogD (pH = 7.4): 3.9577157
• Log P: 3.9577157
• 摩尔折射率: 105.7048 cm^3
• 极化性: 43.288883 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.87
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2