9-[(1-methylpiperidin-3-yl)methoxy]-4-[(6-methylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 753461
• 分子式: C28H35N3O2S
• 平均质量: 477.6614
• 单一同位素质量: 477.24499838
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1CN(CCC1)C)OCCN(C2)Cc1nc(ccc1)C
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1cccc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C28H35N3O2S/c1-20-6-4-8-25(29-20)18-31-12-13-32-28-24(17-31)14-23(27-10-9-21(2)34-27)15-26(28)33-19-22-7-5-11-30(3)16-22/h4,6,8-10,14-15,22H,5,7,11-13,16-19H2,1-3H3
• InChIKey: KQYDXVIVSUIEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methylpiperidin-3-yl)methoxy]-4-[(6-methylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-[(1-methylpiperidin-3-yl)methoxy]-4-[(6-methylpyridin-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-[(1-methyl-3-piperidinyl)methoxy]-4-[(6-methyl-2-pyridinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8835082
• LogD (pH = 7.4): 3.2714655
• Log P: 4.746616
• 摩尔折射率: 139.3358 cm^3
• 极化性: 55.374653 Å^3
• 极化表面积: 37.83 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: 5.4
• LOG S: -5.72
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6