7-(1-benzothiophen-3-yl)-4-(1,4-dioxan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 674904
• 分子式: C22H23NO4S
• 平均质量: 397.48732
• 单一同位素质量: 397.13477922
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CC2OCCOC2)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1COCCO1)c1csc2c1cccc2
• InChI: InChI=1S/C22H23NO4S/c24-20-10-15(19-14-28-21-4-2-1-3-18(19)21)9-16-11-23(5-6-27-22(16)20)12-17-13-25-7-8-26-17/h1-4,9-10,14,17,24H,5-8,11-13H2
• InChIKey: WMIIMCWEBJGNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(1,4-dioxan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(1,4-dioxan-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-(1,4-dioxan-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9333082
• LogD (pH = 7.4): 3.3979003
• Log P: 3.5994222
• 摩尔折射率: 109.3403 cm^3
• 极化性: 44.91022 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.78
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3