9-(but-3-yn-1-yloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 446363
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OCCC#C)OCC1
• Canonical SMILES: C#CCCOc1cc(cc2c1OCCN(C2)Cc1cn(nc1C)C)c1ccc(s1)C
• InChI: InChI=1S/C24H27N3O2S/c1-5-6-10-28-22-13-19(23-8-7-17(2)30-23)12-20-15-27(9-11-29-24(20)22)16-21-14-26(4)25-18(21)3/h1,7-8,12-14H,6,9-11,15-16H2,2-4H3
• InChIKey: CUYRLCMLJYDNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(but-3-yn-1-yloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(but-3-yn-1-yloxy)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(3-butyn-1-yloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(5-methyl-2-thienyl)-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): 2.892539
• LogD (pH = 7.4): 4.1811066
• Log P: 4.298457
• 摩尔折射率: 133.0832 cm^3
• 极化性: 47.395416 Å^3
• 极化表面积: 39.52 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: 4.79
• LOG S: -6.23
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7