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

• ChemBase编号: 613203
• 分子式: C28H36N4O3S
• 平均质量: 508.67544
• 单一同位素质量: 508.25081203
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C28H36N4O3S/c1-20-8-11-32(29-20)12-9-27(33)31-13-14-34-28-24(18-31)15-23(26-7-6-21(2)36-26)16-25(28)35-19-22-5-4-10-30(3)17-22/h6-8,11,15-16,22H,4-5,9-10,12-14,17-19H2,1-3H3
• InChIKey: LNZRWUCSQDCRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-{9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-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}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-4-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.612142
• LogD (pH = 7.4): 2.27446
• Log P: 3.724685
• 摩尔折射率: 154.7752 cm^3
• 极化性: 56.41739 Å^3
• 极化表面积: 59.83 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: 0
• Log P: 4.84
• LOG S: -6.32
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7