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

• ChemBase编号: 581812
• 分子式: C27H29ClN2O4
• 平均质量: 480.98316
• 单一同位素质量: 480.1815851
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H29ClN2O4/c1-29-9-3-5-19(16-29)18-34-25-15-21(20-6-2-7-23(28)14-20)13-22-17-30(10-12-33-26(22)25)27(31)24-8-4-11-32-24/h2,4,6-8,11,13-15,19H,3,5,9-10,12,16-18H2,1H3
• InChIKey: VXZLVSLZWHCORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-(furan-2-carbonyl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(2-furoyl)-9-[(1-methyl-3-piperidinyl)methoxy]-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): 1.2270786
• LogD (pH = 7.4): 2.881551
• Log P: 4.349324
• 摩尔折射率: 133.002 cm^3
• 极化性: 52.263054 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.37
• LOG S: -5.54
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5