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

• ChemBase编号: 675451
• 分子式: C28H35N3O4S
• 平均质量: 509.6602
• 单一同位素质量: 509.23482762
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)OCC3CN(CCC3)C)OCC2)c(onc1C)C
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1ccc(s1)C
• InChI: InChI=1S/C28H35N3O4S/c1-18-7-8-26(36-18)22-12-23-16-31(27(32)14-24-19(2)29-35-20(24)3)10-11-33-28(23)25(13-22)34-17-21-6-5-9-30(4)15-21/h7-8,12-13,21H,5-6,9-11,14-17H2,1-4H3
• InChIKey: MKRIZLUJEOSRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• 别名: 4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-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): 0.6721685
• LogD (pH = 7.4): 2.333472
• Log P: 3.783684
• 摩尔折射率: 142.9871 cm^3
• 极化性: 55.513363 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.82
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6