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

• ChemBase编号: 498657
• 分子式: C27H29NO3
• 平均质量: 415.52406
• 单一同位素质量: 415.21474379
• SMILES: c12c(c(cc(c2)c2c(OC)cccc2)OC)OCCN(C1)C1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCc2c(C1)cccc2)c1ccccc1OC
• InChI: InChI=1S/C27H29NO3/c1-29-25-10-6-5-9-24(25)21-15-22-18-28(13-14-31-27(22)26(17-21)30-2)23-12-11-19-7-3-4-8-20(19)16-23/h3-10,15,17,23H,11-14,16,18H2,1-2H3
• InChIKey: NSFSBQDLIOZJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methoxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(2-methoxyphenyl)-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): 2.392346
• LogD (pH = 7.4): 4.070402
• Log P: 5.4746876
• 摩尔折射率: 124.1059 cm^3
• 极化性: 49.44478 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.45
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 2