1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 696670
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)C(C)C)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-13(2)21(24)23-8-9-26-19-15(12-23)10-14(11-17(19)25-3)20-22-16-6-4-5-7-18(16)27-20/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: CWWVWFPXZWQUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-isobutyryl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化性: 42.457672 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.063043
• LogD (pH = 7.4): 4.063186
• Log P: 4.0631876
• 摩尔折射率: 115.203 cm^3

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.39