9-methoxy-7-(pyridin-3-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 400105
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: c12c(c(cc(c2)c2cnccc2)OC)OCCN(C1)C1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCc2c(C1)cccc2)c1cccnc1
• InChI: InChI=1S/C25H26N2O2/c1-28-24-15-21(20-7-4-10-26-16-20)13-22-17-27(11-12-29-25(22)24)23-9-8-18-5-2-3-6-19(18)14-23/h2-7,10,13,15-16,23H,8-9,11-12,14,17H2,1H3
• InChIKey: ULAVTHLPGUYXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(pyridin-3-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(pyridin-3-yl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-pyridinyl)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2957017
• LogD (pH = 7.4): 3.013733
• Log P: 4.4146867
• 摩尔折射率: 115.4858 cm^3
• 极化性: 46.029587 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -4.55
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2