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

• ChemBase编号: 613773
• 分子式: C29H34N2O3S
• 平均质量: 490.65686
• 单一同位素质量: 490.22901396
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccccc1)c1ccc(s1)C
• InChI: InChI=1S/C29H34N2O3S/c1-21-10-11-27(35-21)24-16-25-19-31(28(32)15-22-7-4-3-5-8-22)13-14-33-29(25)26(17-24)34-20-23-9-6-12-30(2)18-23/h3-5,7-8,10-11,16-17,23H,6,9,12-15,18-20H2,1-2H3
• InChIKey: HYQMEOXWCVJXPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.976739
• LogD (pH = 7.4): 3.6379957
• Log P: 5.0882072
• 摩尔折射率: 141.8039 cm^3
• 极化性: 56.020416 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.35
• LOG S: -6.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6