4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 419233
• 分子式: C30H36N4O2S
• 平均质量: 516.69744
• 单一同位素质量: 516.25589741
• SMILES: c1(nc2c(n1C)cccc2)CN1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1nc2c(n1C)cccc2)c1ccc(s1)C
• InChI: InChI=1S/C30H36N4O2S/c1-21-10-11-28(37-21)23-15-24-18-34(19-29-31-25-8-4-5-9-26(25)33(29)3)13-14-35-30(24)27(16-23)36-20-22-7-6-12-32(2)17-22/h4-5,8-11,15-16,22H,6-7,12-14,17-20H2,1-3H3
• InChIKey: ZBEDQHAAJJEJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5443
• LogD (pH = 7.4): 3.8638396
• Log P: 5.3345466
• 摩尔折射率: 150.5576 cm^3
• 极化性: 60.611137 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.83
• LOG S: -6.09
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6