7-methyl-4-[1-(propan-2-yl)piperidin-4-yl]-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 670358
• 分子式: C22H30N2OS
• 平均质量: 370.5514
• 单一同位素质量: 370.20788459
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)C1CCN(CC1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)CN(CC(O2)c1ccsc1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H30N2OS/c1-16(2)23-9-6-20(7-10-23)24-13-19-12-17(3)4-5-21(19)25-22(14-24)18-8-11-26-15-18/h4-5,8,11-12,15-16,20,22H,6-7,9-10,13-14H2,1-3H3
• InChIKey: VALKDEYLRRFRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[1-(propan-2-yl)piperidin-4-yl]-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-isopropylpiperidin-4-yl)-7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1-isopropyl-4-piperidinyl)-7-methyl-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): -0.35315293
• LogD (pH = 7.4): 2.0845165
• Log P: 4.463739
• 摩尔折射率: 110.1432 cm^3
• 极化性: 42.868603 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.11
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2