7-(1-benzothiophen-3-yl)-4-[2-(morpholin-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 611430
• 分子式: C23H26N2O3S
• 平均质量: 410.52914
• 单一同位素质量: 410.1664137
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCN2CCOCC2)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCN1CCOCC1)c1csc2c1cccc2
• InChI: InChI=1S/C23H26N2O3S/c26-21-14-17(20-16-29-22-4-2-1-3-19(20)22)13-18-15-25(9-12-28-23(18)21)6-5-24-7-10-27-11-8-24/h1-4,13-14,16,26H,5-12,15H2
• InChIKey: BAXJYPVSXDNCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[2-(morpholin-4-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[2-(morpholin-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-(2-morpholin-4-ylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6058035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4832703
• LogD (pH = 7.4): 3.169926
• Log P: 3.6052754
• 摩尔折射率: 116.6457 cm^3
• 极化性: 47.60889 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.92
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4