10-methoxy-5-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 474264
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(OCCC1)c(OC)ccc3)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C1CCc2c(C1)c(nn2C)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-31-25-12-11-23(32-14-6-16-36-28-22(19-32)9-5-10-26(28)35-2)17-24(25)27(30-31)29(34)33-15-13-20-7-3-4-8-21(20)18-33/h3-5,7-10,23H,6,11-19H2,1-2H3
• InChIKey: FKHLYZMNJKQMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[1-methyl-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.95633435
• LogD (pH = 7.4): 2.7273667
• Log P: 3.6852515
• 摩尔折射率: 152.7288 cm^3
• 极化性: 53.55455 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.48
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2