4-[(3-methylthiophen-2-yl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 345813
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: c1(c(ccs1)C)CN1Cc2c(OCC1)ccc(c2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cc1ccsc1CN1CCOc2c(C1)cc(cc2)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C26H31N3O2S/c1-20-8-14-32-26(20)19-29-12-13-30-25-5-4-21(15-22(25)18-29)17-28-10-6-23(7-11-28)31-24-3-2-9-27-16-24/h2-5,8-9,14-16,23H,6-7,10-13,17-19H2,1H3
• InChIKey: IGRVXAJFCKBLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylthiophen-2-yl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(3-methylthiophen-2-yl)methyl]-7-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(3-methyl-2-thienyl)methyl]-7-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}-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): -0.52005786
• LogD (pH = 7.4): 2.8972704
• Log P: 4.112158
• 摩尔折射率: 130.0086 cm^3
• 极化性: 50.38459 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: 4.59
• LOG S: -3.52
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6