7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 365193
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: c12cc(C(c3ccccc3)OCC)ccc2OCCN(C1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(c1ccccc1)OCC
• InChI: InChI=1S/C25H29NO4/c1-3-28-25(19-7-5-4-6-8-19)20-9-12-24-21(15-20)16-26(13-14-29-24)17-22-10-11-23(30-22)18-27-2/h4-12,15,25H,3,13-14,16-18H2,1-2H3
• InChIKey: BTRCVLUDEDWUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[ethoxy(phenyl)methyl]-4-{[5-(methoxymethyl)-2-furyl]methyl}-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): 2.86129
• LogD (pH = 7.4): 4.0848503
• Log P: 4.182769
• 摩尔折射率: 118.1415 cm^3
• 极化性: 45.79102 Å^3
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.37
• 极化表面积: 44.07 Å^2
• 可自由旋转的化学键: 5