7-(3-chlorophenyl)-4-(furan-3-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 465583
• 分子式: C27H29ClN2O4
• 平均质量: 480.98316
• 单一同位素质量: 480.1815851
• SMILES: N1(C(=O)c2cocc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1ccoc1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H29ClN2O4/c1-29-8-3-4-19(15-29)17-34-25-14-22(20-5-2-6-24(28)13-20)12-23-16-30(9-11-33-26(23)25)27(31)21-7-10-32-18-21/h2,5-7,10,12-14,18-19H,3-4,8-9,11,15-17H2,1H3
• InChIKey: NOIGTJWBOACGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(furan-3-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(furan-3-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(3-furoyl)-9-[(1-methyl-3-piperidinyl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• LogD (pH = 5.5): 1.3070772
• LogD (pH = 7.4): 2.9615495
• Log P: 4.429323
• 摩尔折射率: 133.1245 cm^3
• 极化性: 52.259598 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 5.37
• LOG S: -5.37
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0