9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 371632
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1CN(CCC1)C)OCCN(C2)Cc1ncccc1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1ccccn1)c1ccc(s1)C
• InChI: InChI=1S/C27H33N3O2S/c1-20-8-9-26(33-20)22-14-23-17-30(18-24-7-3-4-10-28-24)12-13-31-27(23)25(15-22)32-19-21-6-5-11-29(2)16-21/h3-4,7-10,14-15,21H,5-6,11-13,16-19H2,1-2H3
• InChIKey: MPENQEKTJNAPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8673097
• LogD (pH = 7.4): 3.146968
• Log P: 4.6152453
• 摩尔折射率: 134.7443 cm^3
• 极化性: 53.60781 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -5.23
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6