5-methoxy-2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol

• ChemBase编号: 452419
• 分子式: C29H36N2O4S
• 平均质量: 508.67214
• 单一同位素质量: 508.23957864
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1CN(CCC1)C)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1ccc(s1)C
• InChI: InChI=1S/C29H36N2O4S/c1-20-6-9-28(36-20)23-13-24-18-31(17-22-7-8-25(33-3)15-26(22)32)11-12-34-29(24)27(14-23)35-19-21-5-4-10-30(2)16-21/h6-9,13-15,21,32H,4-5,10-12,16-19H2,1-3H3
• InChIKey: XCSUHYQKWKAWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol
• IUPAC传统名: 5-methoxy-2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenol
• 别名: 5-methoxy-2-{[9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.518475
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13776416
• LogD (pH = 7.4): 3.4327517
• Log P: 4.5811543
• 摩尔折射率: 145.8675 cm^3
• 极化性: 57.60985 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 5.64
• LOG S: -5.61
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6