7-methyl-4-(1-methylpiperidin-4-yl)-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 605223
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CC(Oc2c(C1)cc(C)cc2)c1ccsc1
• InChI: InChI=1S/C20H26N2OS/c1-15-3-4-19-17(11-15)12-22(18-5-8-21(2)9-6-18)13-20(23-19)16-7-10-24-14-16/h3-4,7,10-11,14,18,20H,5-6,8-9,12-13H2,1-2H3
• InChIKey: SYTGSXUPACEKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-(1-methylpiperidin-4-yl)-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-methyl-4-(1-methylpiperidin-4-yl)-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-methyl-4-(1-methyl-4-piperidinyl)-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97147614
• LogD (pH = 7.4): 1.6570363
• Log P: 3.690356
• 摩尔折射率: 100.9758 cm^3
• 极化性: 39.17986 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.37
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2